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Add missing files of QUEST#1
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42a9a35675
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12
static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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12
static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
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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) 4.24 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
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12
static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : TBE(FC),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) 4.31 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false
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15
static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat
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15
static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat
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# Molecule : Acetylene
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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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false
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1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
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1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
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1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
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15
static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat
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15
static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat
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# Molecule : Ammonia
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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{R};n \rightarrow 3s) 6.40 _ _ false
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1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false
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21
static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat
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static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false
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21
static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat
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21
static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : ADC(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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.56 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false
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21
static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat
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static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.83 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false
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21
static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat
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static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : CC3,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false
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16
static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat
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static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.73 _ _ false
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16
static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat
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static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
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20
static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
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static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : CCSDTQ,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false
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20
static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : CCSDT,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false
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21
static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.96 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false
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21
static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# 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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
|
||||||
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false
|
||||||
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.06 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false
|
21
static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Carbon monoxyde
|
||||||
|
# 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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
|
||||||
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
|
||||||
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false
|
21
static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Carbon monoxyde
|
||||||
|
# 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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false
|
||||||
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
|
||||||
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false
|
21
static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Carbon monoxyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
|
||||||
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
|
||||||
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false
|
14
static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Cyclopropene
|
||||||
|
# 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};\sigma \rightarrow \pi^\star)6.75 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false
|
17
static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
# Molecule : Diazomethane
|
||||||
|
# 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};\pi \rightarrow \pi^\star) 3.34 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
|
21
static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Dinitrogen
|
||||||
|
# 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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false
|
||||||
|
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false
|
||||||
|
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false
|
16
static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Ethylene
|
||||||
|
# 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
|
||||||
|
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
|
||||||
|
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
|
23
static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Formaldehyde
|
||||||
|
# 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) 3.92 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false
|
16
static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Formamide
|
||||||
|
# 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) 5.45 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
11
static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Hydrogen chloride
|
||||||
|
# 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 \Pi (\mathrm{CT}) 7.97 _ _ false
|
14
static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Hydrogen sulfide
|
||||||
|
# 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};n \rightarrow 4p) 6.37 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false
|
17
static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# 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};\pi \rightarrow \pi^\star) 4.11 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false
|
12
static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Methanimine
|
||||||
|
# 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) 5.29 _ _ false
|
||||||
|
1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false
|
12
static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Methanimine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),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) 5.23 _ _ false
|
||||||
|
1 1 A_1 1 3 A^" (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
|
14
static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# 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) 1.88 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
|
15
static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),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) 1.96 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ false
|
||||||
|
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false
|
||||||
|
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false
|
||||||
|
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false
|
12
static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/streptocyanine_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Streptocyanine
|
||||||
|
# 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) 7.00 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false
|
12
static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/streptocyanine_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Streptocyanine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),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) 7.13 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
|
16
static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Thioformaldehyde
|
||||||
|
# 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) 2.24 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false
|
16
static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Thioformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),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) 2.22 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false
|
||||||
|
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false
|
12
static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
12
static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Acetylene
|
||||||
|
# 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_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false
|
12
static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat
Normal file
12
static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Acetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false
|
11
static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Diazomethane
|
||||||
|
# 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_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false
|
11
static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Diazomethane
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 _ _ false
|
11
static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Formaldehyde
|
||||||
|
# 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_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false
|
11
static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Formaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A^" (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false
|
11
static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# 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_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false
|
11
static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Ketene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false
|
11
static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# 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_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false
|
11
static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Nitrosomethane
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false
|
11
static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Thioformaldehyde
|
||||||
|
# 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_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false
|
11
static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Thioformaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI :
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false
|
Loading…
Reference in New Issue
Block a user