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Add last table
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17
static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat
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static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
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17
static/data/abs/acetone_CC2_aug-cc-pVTZ.dat
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static/data/abs/acetone_CC2_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
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static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat
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static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CCSDR(3),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false
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15
static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat
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static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false
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static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat
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static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
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17
static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat
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static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CIS(D),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
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15
static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat
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static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false
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17
static/data/abs/acetone_TBE_aug-cc-pVTZ.dat
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static/data/abs/acetone_TBE_aug-cc-pVTZ.dat
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# Molecule : Acetone
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# Comment :
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# code :
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# method : TBE,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false
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18
static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
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1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
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1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
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1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
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1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
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1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false
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18
static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat
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18
static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
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1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false
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1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
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1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
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1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
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1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false
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14
static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat
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@ -0,0 +1,14 @@
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CCSDR(3),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
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1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false
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1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false
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14
static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat
Normal file
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false
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1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false
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1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false
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18
static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat
Normal file
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false
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1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false
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1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
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1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
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1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
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1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false
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17
static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CIS(D),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
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1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false
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1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
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1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false
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1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false
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16
static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom :
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# DOI :
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||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||||
|
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false
|
||||||
|
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false
|
18
static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Acrolein
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||||
|
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||||
|
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false
|
||||||
|
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false
|
18
static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||||
|
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false
|
18
static/data/abs/benzene_CC2_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/benzene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||||
|
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
|
15
static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
|
15
static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false
|
18
static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false
|
||||||
|
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false
|
18
static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false
|
||||||
|
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false
|
16
static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
|
||||||
|
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
|
18
static/data/abs/benzene_TBE_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/benzene_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Benzene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||||
|
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
|
||||||
|
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||||
|
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false
|
19
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false
|
19
static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
|
16
static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
|
15
static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false
|
19
static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
|
19
static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
|
18
static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false
|
19
static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Butadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
||||||
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 _ _ false
|
14
static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
|
14
static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false
|
12
static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false
|
12
static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false
|
14
static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false
|
14
static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false
|
14
static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false
|
14
static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false
|
14
static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
14
static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false
|
12
static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
12
static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
|
14
static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false
|
14
static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false
|
14
static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false
|
14
static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyanoformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.81 _ _ false
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
|
13
static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
|
13
static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false
|
12
static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false
|
12
static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false
|
13
static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false
|
13
static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false
|
13
static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false
|
13
static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyanogen
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false
|
20
static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false
|
20
static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false
|
16
static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false
|
16
static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false
|
20
static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.83 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.24 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false
|
20
static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.33 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false
|
19
static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.11 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.86 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.47 _ _ false
|
20
static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopentadiene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false
|
20
static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false
|
20
static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
|
16
static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false
|
16
static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false
|
20
static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.97 _ _ false
|
20
static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false
|
@ -0,0 +1,17 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.87 _ _ false
|
20
static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Cyclopropenethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false
|
21
static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 _ 6.33 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false
|
21
static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 _ 6.46 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false
|
17
static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 _ 6.59 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false
|
15
static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 _ 6.61 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false
|
21
static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 _ 6.82 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false
|
21
static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 _ 6.60 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false
|
18
static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.36 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false
|
21
static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Cyclopropenone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 _ 6.54 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 _ _ false
|
14
static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
|
14
static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
|
12
static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false
|
12
static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false
|
14
static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false
|
14
static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
|
14
static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false
|
14
static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diacetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false
|
20
static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false
|
20
static/data/abs/furan_CC2_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/furan_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false
|
16
static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.10 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false
|
15
static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false
|
20
static/data/abs/furan_CCSD_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/furan_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false
|
20
static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.13 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
19
static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.73 _ _ false
|
20
static/data/abs/furan_TBE_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/furan_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Furan
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
|
18
static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Glyoxal
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
|
||||||
|
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false
|
||||||
|
1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
18
static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Glyoxal
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false
|
||||||
|
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false
|
||||||
|
1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false
|
||||||
|
1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false
|
||||||
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
|
||||||
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false
|
14
static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Glyoxal
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
|
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false
|
15
static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Glyoxal
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false
|
||||||
|
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false
|
||||||
|
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)7.26 _ _ false
|
||||||
|
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
|
||||||
|
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false
|
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Reference in New Issue
Block a user