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16 lines
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16 lines
1.0 KiB
Plaintext
# title : Water
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# ZPE : B3LYP,6-31+G*
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# doi : 10.1021/acs.jctc.8b00406
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# start end Energes (eV)
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########################################## ########################################## #######################
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# Spin number Symm geom Spin number Symm geom E_abs E_Fluo Delta_ZPE
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1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 B_1 C_2V,CC3,aug-cc-pVTZ 7.51
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1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.29
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1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 2 A_1 C_2V,CC3,aug-cc-pVTZ 9.92
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1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 3 B_1 C_2V,CC3,aug-cc-pVTZ 7.13
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1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.12
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1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_1 C_2V,CC3,aug-cc-pVTZ 9.47
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