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Add Hydrogen sulfide
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parent
51651c4887
commit
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14
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : CC3,aug-cc-pVDZ
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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 (n \rightarrow 4p) 6.29 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : CC3,aug-cc-pVQZ
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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 (n \rightarrow 4p) 6.16 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.8 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
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# Molecule : Hydrogen sulfide
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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 A_2 (n \rightarrow 4p) 6.19 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false
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static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : CCSDTQP,aug-cc-pVDZ
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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 (n \rightarrow 4p) 6.29 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false
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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : CCSDTQ,aug-cc-pVDZ
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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 (n \rightarrow 4p) 6.29 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false
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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
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# Molecule : Hydrogen sulfide
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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 A_2 (n \rightarrow 4p) 6.18 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false
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14
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVDZ
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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 (n \rightarrow 4p) 6.29 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false
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14
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVQZ
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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 (n \rightarrow 4p) 6.15 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false
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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Hydrogen sulfide
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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 A_2 (n \rightarrow 4p) 6.18 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false
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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVDZ
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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 (n \rightarrow 4p) 6.29 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false
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14
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVQZ
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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 (n \rightarrow 4p) 6.15 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false
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14
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : exFCI,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 (n \rightarrow 4p) 6.18 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.89 _ _ false
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11
static/data/abs/hydrogen_sulfide_exp.dat
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static/data/abs/hydrogen_sulfide_exp.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : Exp.$^d$,Litt.
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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 B_1 (n \rightarrow 4s) 6.33 _ _ false
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