2021-01-20 16:19:16 +01:00
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#P B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan
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2021-01-20 08:12:46 +01:00
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2021-01-20 16:19:16 +01:00
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h2 molecule
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2021-01-20 08:12:46 +01:00
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2021-01-20 16:19:16 +01:00
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0 1
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h
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h 1 R
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2021-01-20 08:12:46 +01:00
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2021-01-20 16:19:16 +01:00
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R 0.5 70 0.05
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2021-01-20 08:12:46 +01:00
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