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Add aug-cc-pVTZ data
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content/data/water_aug-cc-pVTZ_CC3.dat
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content/data/water_aug-cc-pVTZ_CC3.dat
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# title : Water
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# code :
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# method : CC3
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# basis : aug-cc-pVTZ,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_vert
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1 1 A_1 1 1 B_1 7.60
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1 1 A_1 1 1 A_2 9.38
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1 1 A_1 1 2 A_1 9.97
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1 1 A_1 1 3 B_1 7.23
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1 1 A_1 3 1 A_2 9.22
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1 1 A_1 3 1 A_1 9.52
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content/data/water_aug-cc-pVTZ_CCSDT.dat
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content/data/water_aug-cc-pVTZ_CCSDT.dat
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# title : Water
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# code :
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# method : CCSDT
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# basis : aug-cc-pVTZ,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_vert
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1 1 A_1 1 1 B_1 7.59
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1 1 A_1 1 1 A_2 9.37
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1 1 A_1 1 2 A_1 9.95
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1 1 A_1 1 3 B_1 7.22
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1 1 A_1 3 1 A_2 9.20
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1 1 A_1 3 1 A_1 9.50
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content/data/water_aug-cc-pVTZ_CCSDTQ.dat
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content/data/water_aug-cc-pVTZ_CCSDTQ.dat
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# title : Water
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# code :
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# method : CCSDTQ
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# basis : aug-cc-pVTZ,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_vert
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1 1 A_1 1 1 B_1 7.62
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1 1 A_1 1 1 A_2 9.40
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1 1 A_1 1 2 A_1 9.98
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1 1 A_1 1 3 B_1 7.24
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1 1 A_1 3 1 A_2 9.23
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1 1 A_1 3 1 A_1 9.53
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content/data/water_aug-cc-pVTZ_exFCI.dat
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content/data/water_aug-cc-pVTZ_exFCI.dat
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# title : Water
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# code :
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# method : CCSDTQ
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# basis : aug-cc-pVTZ,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_vert
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1 1 A_1 1 1 B_1 7.62
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1 1 A_1 1 1 A_2 9.41
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1 1 A_1 1 2 A_1 9.99
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1 1 A_1 1 3 B_1 7.25
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1 1 A_1 3 1 A_2 9.24
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1 1 A_1 3 1 A_1 9.54
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