polar-molecules.zip
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Grimme
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D-porph-b2g-CNa-max-SP+dif1.gjf
32.5 kB
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D-porph-b2g-CNa-max-SP+dif1.out
222.2 kB
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D-porph-b2g-CNa-max-SP-dif1.gjf
32.5 kB
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D-porph-b2g-CNa-max-SP-dif1.out
222.7 kB
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D-porph-b2g-CNa-max-SPdif1.gjf
32.5 kB
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D-porph-b2g-CNa-max-SPdif1.out
147.5 kB
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D-porph-b2g-CNa-max.gjf
29.8 kB
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D-porph-b2g-CNa-max.out
1.2 MB
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D-porph-b2g-Fa-max0-SP+dif1.gjf
28.2 kB
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D-porph-b2g-Fa-max0-SP+dif1.out
191.4 kB
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D-porph-b2g-Fa-max0-SP-dif1.gjf
28.2 kB
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D-porph-b2g-Fa-max0-SP-dif1.out
191.4 kB
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D-porph-b2g-Fa-max0-SPdif1.gjf
28.2 kB
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D-porph-b2g-Fa-max0-SPdif1.out
127.8 kB
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D-porph-b2g-Fa-max0.gjf
25.9 kB
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D-porph-b2g-Fa-max0.out
995.9 kB
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D-porph-b2g-SP+dif1.gjf
28.2 kB
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D-porph-b2g-SP+dif1.out
174.4 kB
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D-porph-b2g-SP-dif1.gjf
28.2 kB
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D-porph-b2g-SP-dif1.out
174.3 kB
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D-porph-b2g-SPdif1.gjf
28.2 kB
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D-porph-b2g-SPdif1.out
119.1 kB
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D-porph-b2g.gjf
25.9 kB
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D-porph-b2g.out
984.7 kB
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Hirshfeld
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porph-b2g-CNa-max-SP+dif1-Hirsh.gjf
29.8 kB
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porph-b2g-CNa-max-SP+dif1-Hirsh.out
257.3 kB
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porph-b2g-CNa-max-SP-dif1-Hirsh.gjf
29.8 kB
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porph-b2g-CNa-max-SP-dif1-Hirsh.out
257.6 kB
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porph-b2g-CNa-max-SPdif1-Hirsh.gjf
29.8 kB
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porph-b2g-CNa-max-SPdif1-Hirsh.out
181.1 kB
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porph-b2g-Fa-max0-SP+dif1-Hirsh.gjf
25.9 kB
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porph-b2g-Fa-max0-SP+dif1-Hirsh.out
221.7 kB
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porph-b2g-Fa-max0-SP-dif1-Hirsh.gjf
25.9 kB
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porph-b2g-Fa-max0-SP-dif1-Hirsh.out
221.8 kB
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porph-b2g-Fa-max0-SPdif1-Hirsh.gjf
25.9 kB
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porph-b2g-Fa-max0-SPdif1-Hirsh.out
156.9 kB
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porphX-b2g-CNa-max-SP+dif1-Hirsh.gjf
13.8 kB
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porphX-b2g-CNa-max-SP+dif1-Hirsh.out
201.6 kB
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porphX-b2g-CNa-max-SP-dif1-Hirsh.gjf
13.8 kB
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porphX-b2g-CNa-max-SP-dif1-Hirsh.out
202.7 kB
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porphX-b2g-CNa-max-SPdif1-Hirsh.gjf
13.8 kB
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porphX-b2g-CNa-max-SPdif1-Hirsh.out
136.3 kB
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porphX-b2g-Fa-max0-SP+dif1-Hirsh.gjf
11.8 kB
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porphX-b2g-Fa-max0-SP+dif1-Hirsh.out
169.0 kB
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porphX-b2g-Fa-max0-SP-dif1-Hirsh.gjf
11.8 kB
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porphX-b2g-Fa-max0-SP-dif1-Hirsh.out
169.1 kB
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porphX-b2g-Fa-max0-SPdif1-Hirsh.gjf
11.8 kB
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porphX-b2g-Fa-max0-SPdif1-Hirsh.out
115.5 kB
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adiabatic
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porph+-SP+dif1.gjf
6.6 kB
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porph+-SP+dif1.out
126.8 kB
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porph-b2g+-SP+dif1.gjf
27.4 kB
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porph-b2g+-SP+dif1.out
174.2 kB
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porph-b2g+.gjf
25.8 kB
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porph-b2g+.out
1.1 MB
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porph-b2g--SP-dif1.gjf
27.4 kB
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porph-b2g--SP-dif1.out
174.5 kB
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porph-b2g-.gjf
25.9 kB
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porph-b2g-.out
1.2 MB
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porph-b2g-CNa-max+-SP+dif1.gjf
31.6 kB
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porph-b2g-CNa-max+-SP+dif1.out
222.0 kB
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porph-b2g-CNa-max+.gjf
29.8 kB
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porph-b2g-CNa-max+.out
1.3 MB
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porph-b2g-CNa-max--SP-dif1.gjf
31.6 kB
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porph-b2g-CNa-max--SP-dif1.out
222.2 kB
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porph-b2g-CNa-max-.gjf
29.8 kB
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porph-b2g-CNa-max-.out
1.4 MB
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porph-b2g-Fa-max0+-SP+dif1.gjf
27.4 kB
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porph-b2g-Fa-max0+-SP+dif1.out
191.2 kB
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porph-b2g-Fa-max0+.gjf
25.8 kB
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porph-b2g-Fa-max0+.out
1.1 MB
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porph-b2g-Fa-max0--SP-dif1.gjf
27.4 kB
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porph-b2g-Fa-max0--SP-dif1.out
191.3 kB
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porph-b2g-Fa-max0-.gjf
25.9 kB
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porph-b2g-Fa-max0-.out
1.2 MB
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diffuse
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porph-b2g-CNa-max-SP+dif1.gjf
29.8 kB
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porph-b2g-CNa-max-SP+dif1.out
222.0 kB
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porph-b2g-CNa-max-SP-dif1.gjf
29.8 kB
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porph-b2g-CNa-max-SP-dif1.out
222.1 kB
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porph-b2g-CNa-max-SPdif1.gjf
29.8 kB
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porph-b2g-CNa-max-SPdif1.out
147.9 kB
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porph-b2g-CNa1-max-SP+dif1.gjf
26.4 kB
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porph-b2g-CNa1-max-SP+dif1.out
180.2 kB
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porph-b2g-CNa1-max-SP-dif1.gjf
26.4 kB
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porph-b2g-CNa1-max-SP-dif1.out
180.4 kB
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porph-b2g-CNa1-max-SP1+dif1.gjf
26.4 kB
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porph-b2g-CNa1-max-SP1-dif1.gjf
26.4 kB
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porph-b2g-CNa1-max-SP1dif1.gjf
26.4 kB
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porph-b2g-CNa1-max-SPdif1.gjf
26.4 kB
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porph-b2g-CNa1-max-SPdif1.out
122.5 kB
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porph-b2g-CNa2-max-SP+dif1.gjf
26.9 kB
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porph-b2g-CNa2-max-SP+dif1.out
186.2 kB
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porph-b2g-CNa2-max-SP-dif1.gjf
26.9 kB
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porph-b2g-CNa2-max-SP-dif1.out
186.3 kB
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porph-b2g-CNa2-max-SPdif1.gjf
26.9 kB
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porph-b2g-CNa2-max-SPdif1.out
126.3 kB
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porph-b2g-CNa4-max-SP+dif1.gjf
27.9 kB
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porph-b2g-CNa4-max-SP+dif1.out
198.1 kB
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porph-b2g-CNa4-max-SP-dif1.gjf
27.9 kB
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porph-b2g-CNa4-max-SP-dif1.out
198.3 kB
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porph-b2g-CNa4-max-SPdif1.gjf
27.9 kB
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porph-b2g-CNa4-max-SPdif1.out
133.1 kB
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porph-b2g-CNa6-max-SP+dif1.gjf
28.9 kB
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porph-b2g-CNa6-max-SP+dif1.out
210.2 kB
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porph-b2g-CNa6-max-SP-dif1.gjf
28.9 kB
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porph-b2g-CNa6-max-SP-dif1.out
210.2 kB
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porph-b2g-CNa6-max-SPdif1.gjf
28.9 kB
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porph-b2g-CNa6-max-SPdif1.out
140.2 kB
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porph-b2g-DMA-SP+.gjf
36.4 kB
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porph-b2g-DMA-SP+.out
223.3 kB
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porph-b2g-DMA-SP+dif1.gjf
36.4 kB
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porph-b2g-DMA-SP+dif1.out
79.1 kB
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porph-b2g-DMA-SP+dif1a.gjf
36.5 kB
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porph-b2g-DMA-SP+dif1a.out
240.8 kB
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porph-b2g-DMA-SP-dif1.gjf
36.4 kB
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porph-b2g-DMA-SP-dif1.out
230.5 kB
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porph-b2g-DMA-SPdif1.gjf
36.4 kB
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porph-b2g-DMA-SPdif1.out
158.2 kB
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porph-b2g-Fa-max0-SP+dif1.gjf
25.9 kB
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porph-b2g-Fa-max0-SP+dif1.out
191.4 kB
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porph-b2g-Fa-max0-SP-dif1.gjf
25.9 kB
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porph-b2g-Fa-max0-SP-dif1.out
191.1 kB
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porph-b2g-Fa-max0-SPdif1.gjf
25.9 kB
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porph-b2g-Fa-max0-SPdif1.out
127.8 kB
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porph-b2g-Fa1-max0-SP+dif1.gjf
25.9 kB
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porph-b2g-Fa1-max0-SP+dif1.out
176.7 kB
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porph-b2g-Fa1-max0-SP-dif1.gjf
25.9 kB
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porph-b2g-Fa1-max0-SP-dif1.out
176.3 kB
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porph-b2g-Fa1-max0-SPdif1.gjf
25.9 kB
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porph-b2g-Fa1-max0-SPdif1.out
120.1 kB
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porph-b2g-Fa2-max0-SP+dif1.gjf
25.9 kB
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porph-b2g-Fa2-max0-SP+dif1.out
178.3 kB
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porph-b2g-Fa2-max0-SP-dif1.gjf
25.9 kB
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porph-b2g-Fa2-max0-SP-dif1.out
178.4 kB
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porph-b2g-Fa2-max0-SPdif1.gjf
25.9 kB
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porph-b2g-Fa2-max0-SPdif1.out
121.1 kB
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porph-b2g-Fa4-max0-SP+dif1.gjf
25.9 kB
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porph-b2g-Fa4-max0-SP+dif1.out
182.5 kB
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porph-b2g-Fa4-max0-SP-dif1.gjf
25.9 kB
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porph-b2g-Fa4-max0-SP-dif1.out
182.6 kB
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porph-b2g-Fa4-max0-SPdif1.gjf
25.9 kB
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porph-b2g-Fa4-max0-SPdif1.out
124.3 kB
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porph-b2g-Fa6-max0-SP+dif1.gjf
25.9 kB
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porph-b2g-Fa6-max0-SP+dif1.out
187.0 kB
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porph-b2g-Fa6-max0-SP-dif1.gjf
25.9 kB
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porph-b2g-Fa6-max0-SP-dif1.out
186.9 kB
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porph-b2g-Fa6-max0-SPdif1.gjf
25.9 kB
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porph-b2g-Fa6-max0-SPdif1.out
125.6 kB
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porph-b2g-SP+dif1.gjf
25.9 kB
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porph-b2g-SP+dif1.out
174.2 kB
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porph-b2g-SP-dif1.gjf
25.9 kB
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porph-b2g-SP-dif1.out
174.2 kB
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porph-b2g-SPdif1.gjf
25.9 kB
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porph-b2g-SPdif1.out
119.1 kB
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porphX-b2g-CNa-max-SP+dif1.gjf
13.8 kB
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porphX-b2g-CNa-max-SP+dif1.out
170.9 kB
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porphX-b2g-CNa-max-SP-dif1.gjf
13.8 kB
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porphX-b2g-CNa-max-SP-dif1.out
172.0 kB
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porphX-b2g-CNa-max-SPdif1.gjf
13.8 kB
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porphX-b2g-CNa-max-SPdif1.out
107.2 kB
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porphX-b2g-CNa1-max-SP+dif1.gjf
12.1 kB
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porphX-b2g-CNa1-max-SP+dif1.out
132.1 kB
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porphX-b2g-CNa1-max-SP-dif1.gjf
12.1 kB
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porphX-b2g-CNa1-max-SP-dif1.out
132.2 kB
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porphX-b2g-CNa1-max-SPdif1.gjf
12.1 kB
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porphX-b2g-CNa1-max-SPdif1.out
85.2 kB
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porphX-b2g-CNa2-max-SP+dif1.gjf
12.3 kB
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porphX-b2g-CNa2-max-SP+dif1.out
137.5 kB
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porphX-b2g-CNa2-max-SP-dif1.gjf
12.3 kB
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porphX-b2g-CNa2-max-SP-dif1.out
138.6 kB
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porphX-b2g-CNa2-max-SPdif1.gjf
12.3 kB
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porphX-b2g-CNa2-max-SPdif1.out
88.5 kB
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porphX-b2g-CNa4-max-SP+.gjf
12.8 kB
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porphX-b2g-CNa4-max-SP+.out
200.1 kB
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porphX-b2g-CNa4-max-SP+dif1.gjf
12.8 kB
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porphX-b2g-CNa4-max-SP+dif1.out
52.6 kB
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porphX-b2g-CNa4-max-SP+dif1a.gjf
12.8 kB
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porphX-b2g-CNa4-max-SP+dif1a.out
120.1 kB
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porphX-b2g-CNa4-max-SP+dif1x.gjf
12.8 kB
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porphX-b2g-CNa4-max-SP+dif1x.out
221.8 kB
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porphX-b2g-CNa4-max-SP+dif1y.gjf
12.8 kB
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porphX-b2g-CNa4-max-SP+dif1y.out
159.4 kB
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porphX-b2g-CNa4-max-SP-dif1.gjf
12.8 kB
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porphX-b2g-CNa4-max-SP-dif1.out
150.3 kB
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porphX-b2g-CNa4-max-SPdif1.gjf
12.8 kB
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porphX-b2g-CNa4-max-SPdif1.out
94.6 kB
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porphX-b2g-CNa6-max-SP+.gjf
13.3 kB
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porphX-b2g-CNa6-max-SP+.out
160.7 kB
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porphX-b2g-CNa6-max-SP+dif1.gjf
13.3 kB
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porphX-b2g-CNa6-max-SP+dif1.out
174.0 kB
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porphX-b2g-CNa6-max-SP+dif1a.gjf
13.3 kB
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porphX-b2g-CNa6-max-SP+dif1a.out
167.5 kB
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porphX-b2g-CNa6-max-SP-dif1.gjf
13.3 kB
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porphX-b2g-CNa6-max-SP-dif1.out
160.9 kB
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porphX-b2g-CNa6-max-SPdif1.gjf
13.3 kB
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porphX-b2g-CNa6-max-SPdif1.out
100.8 kB
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porphX-b2g-DMA-SP+dif1.gjf
17.0 kB
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porphX-b2g-DMA-SP+dif1.out
176.3 kB
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porphX-b2g-DMA-SP-dif1.gjf
17.0 kB
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porphX-b2g-DMA-SP-dif1.out
174.1 kB
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porphX-b2g-DMA-SPdif1.gjf
17.0 kB
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porphX-b2g-DMA-SPdif1.out
112.4 kB
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porphX-b2g-Fa-max0-SP+dif1.gjf
11.8 kB
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porphX-b2g-Fa-max0-SP+dif1.out
143.1 kB
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porphX-b2g-Fa-max0-SP-dif1.gjf
11.8 kB
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porphX-b2g-Fa-max0-SP-dif1.out
143.2 kB
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porphX-b2g-Fa-max0-SPdif1.gjf
11.8 kB
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porphX-b2g-Fa-max0-SPdif1.out
90.6 kB
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porphX-b2g-Fa1-max0-SP+dif1.gjf
11.8 kB
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porphX-b2g-Fa1-max0-SP+dif1.out
128.3 kB
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porphX-b2g-Fa1-max0-SP-dif1.gjf
11.8 kB
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porphX-b2g-Fa1-max0-SP-dif1.out
128.2 kB
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porphX-b2g-Fa1-max0-SPdif1.gjf
11.8 kB
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porphX-b2g-Fa1-max0-SPdif1.out
83.2 kB
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porphX-b2g-Fa2-max0-SP+dif1.gjf
11.8 kB
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porphX-b2g-Fa2-max0-SP+dif1.out
131.7 kB
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porphX-b2g-Fa2-max0-SP-dif1.gjf
11.8 kB
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porphX-b2g-Fa2-max0-SP-dif1.out
130.3 kB
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porphX-b2g-Fa2-max0-SPdif1.gjf
11.8 kB
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porphX-b2g-Fa2-max0-SPdif1.out
84.3 kB
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porphX-b2g-Fa4-max0-SP+dif1.gjf
11.8 kB
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porphX-b2g-Fa4-max0-SP+dif1.out
134.6 kB
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porphX-b2g-Fa4-max0-SP-dif1.gjf
11.8 kB
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porphX-b2g-Fa4-max0-SP-dif1.out
135.1 kB
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porphX-b2g-Fa4-max0-SPdif1.gjf
11.8 kB
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porphX-b2g-Fa4-max0-SPdif1.out
86.5 kB
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porphX-b2g-Fa6-max0-SP+dif1.gjf
11.8 kB
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porphX-b2g-Fa6-max0-SP+dif1.out
139.3 kB
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porphX-b2g-Fa6-max0-SP-dif1.gjf
11.8 kB
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porphX-b2g-Fa6-max0-SP-dif1.out
139.1 kB
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porphX-b2g-Fa6-max0-SPdif1.gjf
11.8 kB
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porphX-b2g-Fa6-max0-SPdif1.out
88.6 kB
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porphX-b2g-SP+dif1.gjf
11.8 kB
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porphX-b2g-SP+dif1.out
126.1 kB
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porphX-b2g-SP-dif1.gjf
11.8 kB
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porphX-b2g-SP-dif1.out
126.2 kB
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porphX-b2g-SPdif1.gjf
11.8 kB
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porphX-b2g-SPdif1.out
82.2 kB
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porphY-b2g-CNa-max-SPdif1.gjf
10.4 kB
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porphY-b2g-CNa-max-SPdif1.out
85.2 kB
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porphY-b2g-CNa1-max-SPdif1.gjf
8.7 kB
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porphY-b2g-CNa1-max-SPdif1.out
63.3 kB
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porphY-b2g-CNa2-max-SPdif1.gjf
8.9 kB
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porphY-b2g-CNa2-max-SPdif1.out
66.7 kB
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porphY-b2g-CNa4-max-SPdif1.gjf
9.4 kB
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porphY-b2g-CNa4-max-SPdif1.out
73.3 kB
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porphY-b2g-CNa4one-max-SPdif1.gjf
9.4 kB
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porphY-b2g-CNa4one-max-SPdif1.out
72.8 kB
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porphY-b2g-CNa6-max-SPdif1.gjf
9.9 kB
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porphY-b2g-CNa6-max-SPdif1.out
79.0 kB
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porphY-b2g-DMA-SPdif1.gjf
13.6 kB
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porphY-b2g-DMA-SPdif1.out
90.5 kB
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porphY-b2g-Fa-max0-SPdif1.gjf
7.8 kB
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porphY-b2g-Fa-max0-SPdif1.out
67.6 kB
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porphY-b2g-Fa1-max0-SPdif1.gjf
8.4 kB
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porphY-b2g-Fa1-max0-SPdif1.out
61.2 kB
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porphY-b2g-Fa2-max0-SPdif1.gjf
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porphY-b2g-Fa2-max0-SPdif1.out
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porphY-b2g-Fa4-max0-SPdif1.gjf
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porphY-b2g-Fa4-max0-SPdif1.out
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porphY-b2g-Fa6-max0-SPdif1.gjf
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porphY-b2g-Fa6-max0-SPdif1.out
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porph+-dif1.gjf
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porph+-dif1.out
478.9 kB
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porph+.gjf
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porph+.out
501.4 kB
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porph--SP-dif1.gjf
6.6 kB
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porph--SP-dif1.out
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porph--dif1.gjf
6.6 kB
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porph--dif1.out
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porph-.gjf
6.6 kB
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porph-.out
455.8 kB
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porph-SP+dif1.gjf
6.0 kB
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porph-SP+dif1.out
126.7 kB
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porph-SP-dif1.gjf
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porph-SP-dif1.out
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porph-SPdif1.gjf
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porph-SPdif1.out
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porph-dif1.gjf
6.6 kB
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porph-dif1.out
359.6 kB
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porph.gjf
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porph.out
348.1 kB
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porph-b2g-CNa-max.gjf
29.8 kB
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porph-b2g-CNa-max.out
1.4 MB
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porph-b2g-CNa1-max.gjf
26.3 kB
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porph-b2g-CNa1-max.out
1.5 MB
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porph-b2g-CNa2-max.gjf
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porph-b2g-CNa2-max.out
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porph-b2g-CNa3-max.gjf
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porph-b2g-CNa4-max.gjf
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porph-b2g-CNa4-max.out
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porph-b2g-CNa6-max.gjf
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porph-b2g-CNa6-max.out
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porph-b2g-DMA.gjf
36.4 kB
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porph-b2g-DMA.out
6.1 MB
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porph-b2g-DMAcont.gjf
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porph-b2g-DMAcont.out
12.1 MB
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porph-b2g-Fa-max0.gjf
25.8 kB
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porph-b2g-Fa-max0.out
895.2 kB
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porph-b2g-Fa1-max0.gjf
25.8 kB
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porph-b2g-Fa1-max0.out
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porph-b2g-Fa2-max0.gjf
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porph-b2g-Fa2-max0.out
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porph-b2g-Fa4-max0.gjf
25.8 kB
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porph-b2g-Fa4-max0.out
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porph-b2g-Fa6-max0.gjf
25.8 kB
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porph-b2g-Fa6-max0.out
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porph-b2g.gjf
25.8 kB
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porph-b2g.out
1.4 MB
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porphX-b2g-CNa-max.gjf
13.8 kB
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porphX-b2g-CNa-max.out
458.8 kB
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porphX-b2g-CNa1-max.gjf
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porphX-b2g-CNa1-max.out
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porphX-b2g-CNa2-max.gjf
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porphX-b2g-CNa2-max.out
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porphX-b2g-CNa4-max.gjf
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porphX-b2g-CNa4-max.out
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porphX-b2g-CNa6-max.gjf
13.3 kB
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porphX-b2g-CNa6-max.out
483.6 kB
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porphX-b2g-DMA.gjf
17.0 kB
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porphX-b2g-DMA.out
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porphX-b2g-Fa-max0.gjf
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porphX-b2g-Fa-max0.out
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porphX-b2g-Fa1-max0.gjf
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porphX-b2g-Fa1-max0.out
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porphX-b2g-Fa2-max0.gjf
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porphX-b2g-Fa2-max0.out
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porphX-b2g-Fa4-max0.gjf
11.8 kB
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porphX-b2g-Fa4-max0.out
391.2 kB
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porphX-b2g-Fa6-max0.gjf
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porphX-b2g-Fa6-max0.out
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porphX-b2g.out
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readme.pdf
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