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Proposition de format human-readable

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Anthony Scemama 2019-08-22 00:00:06 +02:00
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datas/water_aug-cc-pVDZ_CC3.toto Normal file
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# title : Water
# method : CC3
# basis : aug-cc-pVDZ
# doi : 10.1021/acs.jctc.8b00406
# Spin Symm eV
1 1 A1 0.
1 1 B1 7.51
1 1 A2 9.29
1 2 A1 9.92
3 1 A2 9.12
3 1 A1 9.47