2019-08-22 15:24:16 +02:00
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# title : Water
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2019-09-16 12:17:12 +02:00
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# code : Dalton
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2019-08-22 15:24:16 +02:00
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# method : CC3
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# basis : aug-cc-pVDZ,gaussian
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# doi : 10.1021/acs.jctc.8b00406
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2019-09-16 15:30:26 +02:00
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# start end data
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################################################# ################################################ #########################
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# Spin number Symm geom Spin number Symm geom E_abs Delta_ZPE E_Fluo
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1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 1 B_1 C2V,CC3,aug-cc-pVTZ,gaussian 7.51
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1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 1 A_2 C2V,CC3,aug-cc-pVTZ,gaussian 9.29
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1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 2 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 9.92
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1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 3 B_1 C2V,CC3,aug-cc-pVTZ,gaussian 7.13
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1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 3 1 A_2 C2V,CC3,aug-cc-pVTZ,gaussian 9.12
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1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 3 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 9.47
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#XYZ
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3
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1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian
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H 0.7493682 0.0000000 0.4424329
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O 0.0000000 0.0000000 -0.1653507
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H -0.7493682 0.0000000 0.4424329
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