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16 lines
634 B
Plaintext
16 lines
634 B
Plaintext
# title : Water
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# code : MRCC
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# geometry: CC3,aug-cc-pVTZ,gaussian
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# method : exFCI
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# basis : aug-cc-pVDZ,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 7.53
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1 1 A_1 1 1 A_2 9.31
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1 1 A_1 1 2 A_1 9.94
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1 1 A_1 1 3 B_1 7.14
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1 1 A_1 3 1 A_2 9.14
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1 1 A_1 3 1 A_1 9.48 |