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17 lines
321 B
Plaintext
17 lines
321 B
Plaintext
# title : Water
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# method : CC3
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# basis : aug-cc-pVDZ
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# doi : 10.1021/acs.jctc.8b00406
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# Spin Symm eV
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1 1 A1 0.
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1 1 B1 7.51
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1 1 A2 9.29
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1 2 A1 9.92
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3 1 A2 9.12
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3 1 A1 9.47
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