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Add data from the first second type tabular
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12
static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
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12
static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 4.34
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1 1 A_1 1 3 A'' 3.96
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12
static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
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static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 4.31
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1 1 A_1 1 3 A'' 3.95
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12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code : MRCC
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# method : CCSDT,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 4.32
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1 1 A_1 1 3 A'' 3.95
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12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 4.29
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1 1 A_1 1 3 A'' 3.94
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12
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
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12
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code : MRCC
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# method : exFCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 4.34
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1 1 A_1 1 3 A'' 3.98
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12
static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
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static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code : MRCC
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# method : exFCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 4.31
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1 1 A_1 1 3 A'' 4.0
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12
static/data/abs/acetaldehyde_exp.dat
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static/data/abs/acetaldehyde_exp.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code : experimental
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# method : experimental
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# geom : experimental
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A'' 4.27
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1 1 A_1 1 3 A'' 3.97
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14
static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat
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static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat
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# Molecule : Cyclopropene
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_1 6.72
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1 1 A_1 1 1 B_2 6.77
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1 1 A_1 1 3 B_2 4.34
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1 1 A_1 1 3 B_1 6.43
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14
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
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14
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
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# Molecule : Cyclopropene
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_1 6.68
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1 1 A_1 1 1 B_2 6.73
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1 1 A_1 1 3 B_2 4.34
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1 1 A_1 1 3 B_1 6.4
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14
static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat
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14
static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat
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@ -0,0 +1,14 @@
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# Molecule : Cyclopropene
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# Comment :
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# code : MRCC
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# method : CCSDT,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_1 6.71
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1 1 A_1 1 1 B_2 6.78
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1 1 A_1 1 3 B_2 4.35
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1 1 A_1 1 3 B_1 6.43
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static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
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12
static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Cyclopropene
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# Comment :
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_1 6.68
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1 1 A_1 1 1 B_2 6.75
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14
static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat
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14
static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat
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# Molecule : Cyclopropene
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# Comment :
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# code : MRCC
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# method : exFCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_1 6.7
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1 1 A_1 1 1 B_2 6.82
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1 1 A_1 1 3 B_2 4.35
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1 1 A_1 1 3 B_1 6.43
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14
static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat
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14
static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat
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# Molecule : Cyclopropene
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# Comment :
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# code : MRCC
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# method : exFCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_1 6.6
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1 1 A_1 1 1 B_2 6.7
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1 1 A_1 1 3 B_2 4.38
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1 1 A_1 1 3 B_1 6.45
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13
static/data/abs/cyclopropene_exp.dat
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static/data/abs/cyclopropene_exp.dat
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# Molecule : Cyclopropene
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# Comment :
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# code : experimental
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# method : experimental
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# geom : experimental
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_1 6.45
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1 1 A_1 1 1 B_2 7.0
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1 1 A_1 1 3 B_2 4.16
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18
static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat
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18
static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat
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# Molecule : Diazomethane
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 3.1
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1 1 A_1 1 1 B_1 5.32
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1 1 A_1 2 1 A_1 5.8
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1 1 A_1 1 3 A_2 2.84
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1 1 A_1 1 3 A_1 4.05
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1 1 A_1 1 3 B_1 5.17
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1 1 A_1 2 3 A_1 6.83
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1 1 A_1 1 1 A'' 0.68
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18
static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
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18
static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
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# Molecule : Diazomethane
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 3.07
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1 1 A_1 1 1 B_1 5.45
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1 1 A_1 2 1 A_1 5.84
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1 1 A_1 1 3 A_2 2.83
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1 1 A_1 1 3 A_1 4.03
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1 1 A_1 1 3 B_1 5.31
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1 1 A_1 2 3 A_1 6.8
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1 1 A_1 1 1 A'' 0.68
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18
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
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18
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Diazomethane
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# Comment :
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# code : MRCC
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# method : CCSDT,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 3.1
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1 1 A_1 1 1 B_1 5.35
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1 1 A_1 2 1 A_1 5.82
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1 1 A_1 1 3 A_2 2.84
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1 1 A_1 1 3 A_1 4.04
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1 1 A_1 1 3 B_1 5.2
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1 1 A_1 2 3 A_1 6.83
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1 1 A_1 1 1 A'' 0.67
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17
static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Diazomethane
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# Comment :
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 3.07
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1 1 A_1 1 1 B_1 5.48
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1 1 A_1 2 1 A_1 5.86
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1 1 A_1 1 3 A_2 2.82
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1 1 A_1 1 3 A_1 4.02
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1 1 A_1 1 3 B_1 5.34
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1 1 A_1 1 1 A'' 0.67
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18
static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat
Normal file
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static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat
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# Molecule : Diazomethane
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# Comment :
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# code : MRCC
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# method : exFCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 3.09
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1 1 A_1 1 1 B_1 5.35
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1 1 A_1 2 1 A_1 5.79
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1 1 A_1 1 3 A_2 2.81
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1 1 A_1 1 3 A_1 4.03
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1 1 A_1 1 3 B_1 5.18
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1 1 A_1 2 3 A_1 6.81
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1 1 A_1 1 1 A'' 0.65
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18
static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat
Normal file
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static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat
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# Molecule : Diazomethane
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# Comment :
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# code : MRCC
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# method : exFCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 3.14
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1 1 A_1 1 1 B_1 5.54
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1 1 A_1 2 1 A_1 5.9
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1 1 A_1 1 3 A_2 2.8
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1 1 A_1 1 3 A_1 4.05
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1 1 A_1 1 3 B_1 5.35
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1 1 A_1 2 3 A_1 6.82
|
||||||
|
1 1 A_1 1 1 A'' 0.71
|
12
static/data/abs/diazomethane_exp.dat
Normal file
12
static/data/abs/diazomethane_exp.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Diazomethane
|
||||||
|
# Comment :
|
||||||
|
# code : experimental
|
||||||
|
# method : experimental
|
||||||
|
# geom : experimental
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.14
|
||||||
|
1 1 A_1 2 1 A_1 5.9
|
16
static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# Comment :
|
||||||
|
# code : Dalton
|
||||||
|
# method : CC3,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 5.71
|
||||||
|
1 1 A_1 1 1 A' 6.65
|
||||||
|
1 1 A_1 2 1 A' 7.63
|
||||||
|
1 1 A_1 3 1 A' 7.31
|
||||||
|
1 1 A_1 1 3 A'' 5.42
|
||||||
|
1 1 A_1 1 3 A' 5.83
|
16
static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# Comment :
|
||||||
|
# code : Dalton
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 5.66
|
||||||
|
1 1 A_1 1 1 A' 6.74
|
||||||
|
1 1 A_1 2 1 A' 7.62
|
||||||
|
1 1 A_1 3 1 A' 7.4
|
||||||
|
1 1 A_1 1 3 A'' 5.38
|
||||||
|
1 1 A_1 1 3 A' 5.82
|
16
static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 5.68
|
||||||
|
1 1 A_1 1 1 A' 6.64
|
||||||
|
1 1 A_1 2 1 A' 7.62
|
||||||
|
1 1 A_1 3 1 A' 7.29
|
||||||
|
1 1 A_1 1 3 A'' 5.39
|
||||||
|
1 1 A_1 1 3 A' 5.81
|
13
static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 5.63
|
||||||
|
1 1 A_1 1 1 A' 6.74
|
||||||
|
1 1 A_1 3 1 A' 7.38
|
15
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
Normal file
15
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : exFCI,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 5.7
|
||||||
|
1 1 A_1 1 1 A' 6.67
|
||||||
|
1 1 A_1 2 1 A' 7.64
|
||||||
|
1 1 A_1 1 3 A'' 5.42
|
||||||
|
1 1 A_1 1 3 A' 5.82
|
14
static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : exFCI,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 5.7
|
||||||
|
1 1 A_1 2 1 A' 7.63
|
||||||
|
1 1 A_1 1 3 A'' 5.4
|
||||||
|
1 1 A_1 1 3 A' 5.7
|
15
static/data/abs/formamide_exp.dat
Normal file
15
static/data/abs/formamide_exp.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# Comment :
|
||||||
|
# code : experimental
|
||||||
|
# method : experimental
|
||||||
|
# geom : experimental
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 5.8
|
||||||
|
1 1 A_1 1 1 A' 6.35
|
||||||
|
1 1 A_1 2 1 A' 7.37
|
||||||
|
1 1 A_1 3 1 A' 7.73
|
||||||
|
1 1 A_1 1 3 A'' 5.2
|
18
static/data/abs/ketene_CC3_aug-cc-pVDZ.dat
Normal file
18
static/data/abs/ketene_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code : Dalton
|
||||||
|
# method : CC3,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.89
|
||||||
|
1 1 A_1 1 1 B_1 5.83
|
||||||
|
1 1 A_1 2 1 A_2 7.05
|
||||||
|
1 1 A_1 1 3 A_2 3.79
|
||||||
|
1 1 A_1 1 3 A_1 5.62
|
||||||
|
1 1 A_1 1 3 B_1 5.63
|
||||||
|
1 1 A_1 2 3 A_2 7.01
|
||||||
|
1 1 A_1 1 1 A''[\mathrm{F}]1.0
|
18
static/data/abs/ketene_CC3_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/ketene_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code : Dalton
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.88
|
||||||
|
1 1 A_1 1 1 B_1 5.96
|
||||||
|
1 1 A_1 2 1 A_2 7.16
|
||||||
|
1 1 A_1 1 3 A_2 3.78
|
||||||
|
1 1 A_1 1 3 A_1 5.61
|
||||||
|
1 1 A_1 1 3 B_1 5.76
|
||||||
|
1 1 A_1 2 3 A_2 7.12
|
||||||
|
1 1 A_1 1 1 A''[\mathrm{F}]1.0
|
18
static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat
Normal file
18
static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.88
|
||||||
|
1 1 A_1 1 1 B_1 5.86
|
||||||
|
1 1 A_1 2 1 A_2 7.09
|
||||||
|
1 1 A_1 1 3 A_2 3.78
|
||||||
|
1 1 A_1 1 3 A_1 5.61
|
||||||
|
1 1 A_1 1 3 B_1 5.66
|
||||||
|
1 1 A_1 2 3 A_2 7.05
|
||||||
|
1 1 A_1 1 1 A''[\mathrm{F}]0.99
|
18
static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.87
|
||||||
|
1 1 A_1 1 1 B_1 5.99
|
||||||
|
1 1 A_1 2 1 A_2 7.2
|
||||||
|
1 1 A_1 1 3 A_2 3.78
|
||||||
|
1 1 A_1 1 3 A_1 5.6
|
||||||
|
1 1 A_1 1 3 B_1 5.8
|
||||||
|
1 1 A_1 2 3 A_2 7.17
|
||||||
|
1 1 A_1 1 1 A''[\mathrm{F}]1.0
|
18
static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat
Normal file
18
static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : exFCI,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.84
|
||||||
|
1 1 A_1 1 1 B_1 5.88
|
||||||
|
1 1 A_1 2 1 A_2 7.08
|
||||||
|
1 1 A_1 1 3 A_2 3.79
|
||||||
|
1 1 A_1 1 3 A_1 5.64
|
||||||
|
1 1 A_1 1 3 B_1 5.68
|
||||||
|
1 1 A_1 2 3 A_2 7.07
|
||||||
|
1 1 A_1 1 1 A''[\mathrm{F}]0.96
|
18
static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : exFCI,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.86
|
||||||
|
1 1 A_1 1 1 B_1 6.01
|
||||||
|
1 1 A_1 2 1 A_2 7.18
|
||||||
|
1 1 A_1 1 3 A_2 3.77
|
||||||
|
1 1 A_1 1 3 A_1 5.61
|
||||||
|
1 1 A_1 1 3 B_1 5.79
|
||||||
|
1 1 A_1 2 3 A_2 7.12
|
||||||
|
1 1 A_1 1 1 A''[\mathrm{F}]1.0
|
15
static/data/abs/ketene_exp.dat
Normal file
15
static/data/abs/ketene_exp.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code : experimental
|
||||||
|
# method : experimental
|
||||||
|
# geom : experimental
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A_2 3.7
|
||||||
|
1 1 A_1 1 1 B_1 5.86
|
||||||
|
1 1 A_1 1 3 A_2 3.8
|
||||||
|
1 1 A_1 1 3 A_1 5.0
|
||||||
|
1 1 A_1 1 3 B_1 5.8
|
16
static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code : Dalton
|
||||||
|
# method : CC3,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 2.0
|
||||||
|
1 1 A_1 1 1 A' 5.75
|
||||||
|
1 1 A_1 2 1 A' 6.2
|
||||||
|
1 1 A_1 1 3 A'' 1.13
|
||||||
|
1 1 A_1 1 3 A' 5.54
|
||||||
|
1 1 A_1 2 1 A'' 1.7
|
16
static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code : Dalton
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 1.96
|
||||||
|
1 1 A_1 1 1 A' 5.76
|
||||||
|
1 1 A_1 2 1 A' 6.31
|
||||||
|
1 1 A_1 1 3 A'' 1.14
|
||||||
|
1 1 A_1 1 3 A' 5.51
|
||||||
|
1 1 A_1 2 1 A'' 1.69
|
16
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 1.98
|
||||||
|
1 1 A_1 1 1 A' 5.26
|
||||||
|
1 1 A_1 2 1 A' 6.19
|
||||||
|
1 1 A_1 1 3 A'' 1.12
|
||||||
|
1 1 A_1 1 3 A' 5.54
|
||||||
|
1 1 A_1 2 1 A'' 1.69
|
15
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 1.95
|
||||||
|
1 1 A_1 1 1 A' 5.29
|
||||||
|
1 1 A_1 2 1 A' 6.3
|
||||||
|
1 1 A_1 1 3 A'' 1.13
|
||||||
|
1 1 A_1 2 1 A'' 1.66
|
16
static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : exFCI,aug-cc-pVDZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 1.99
|
||||||
|
1 1 A_1 1 1 A' 4.81
|
||||||
|
1 1 A_1 2 1 A' 6.29
|
||||||
|
1 1 A_1 1 3 A'' 1.15
|
||||||
|
1 1 A_1 1 3 A' 5.56
|
||||||
|
1 1 A_1 2 1 A'' 1.7
|
16
static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code : MRCC
|
||||||
|
# method : exFCI,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 2.0
|
||||||
|
1 1 A_1 1 1 A' 4.72
|
||||||
|
1 1 A_1 2 1 A' 6.4
|
||||||
|
1 1 A_1 1 3 A'' 1.16
|
||||||
|
1 1 A_1 1 3 A' 5.6
|
||||||
|
1 1 A_1 2 1 A'' 1.7
|
11
static/data/abs/nitrosomethane_exp.dat
Normal file
11
static/data/abs/nitrosomethane_exp.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code : experimental
|
||||||
|
# method : experimental
|
||||||
|
# geom : experimental
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
# Initial state Final state Energies (eV)
|
||||||
|
####################### ####################### ###############
|
||||||
|
# Number Spin Symm Number Spin Symm E_abs
|
||||||
|
1 1 A_1 1 1 A'' 1.83
|
Loading…
Reference in New Issue
Block a user