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16 lines
591 B
Plaintext
16 lines
591 B
Plaintext
# title : Water
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# code :
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# method : CC3
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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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# Spin number Symm Spin number Symm E_abs
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1 1 A_1 1 1 B_1 7.60
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1 1 A_1 1 1 A_2 9.38
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1 1 A_1 1 2 A_1 9.97
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1 1 A_1 1 3 B_1 7.23
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1 1 A_1 3 1 A_2 9.22
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1 1 A_1 3 1 A_1 9.52
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