2019-08-31 16:48:08 +02:00
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# title : Water
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2019-09-16 12:17:12 +02:00
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# code : MRCC
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2019-09-16 12:03:24 +02:00
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# geometry: CC3,aug-cc-pVTZ,gaussian
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2019-09-16 09:52:57 +02:00
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# method : exFCI
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2019-08-31 16:48:08 +02:00
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# basis : aug-cc-pVTZ,gaussian
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# doi : 10.1021/acs.jctc.8b00406
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# start end data
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################### ####################### #######
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2019-09-02 09:34:43 +02:00
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# Spin number Symm Spin number Symm E_abs
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2019-08-31 16:48:08 +02:00
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1 1 A_1 1 1 B_1 7.62
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1 1 A_1 1 1 A_2 9.41
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1 1 A_1 1 2 A_1 9.99
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1 1 A_1 1 3 B_1 7.25
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1 1 A_1 3 1 A_2 9.24
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1 1 A_1 3 1 A_1 9.54
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