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Add QUEST#4 data files
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12
static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat
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static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat
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# Molecule : Allyl
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# Comment :
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# code :
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# method : RO-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 3.44 _ _ false
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1 1 A_1 1 2 A_1 _ 4.95 _ _ false
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static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat
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static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat
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# Molecule : Allyl
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# Comment :
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# code :
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# method : RO-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 3.48 _ _ false
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1 1 A_1 1 2 A_1 _ 5.01 _ _ false
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12
static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat
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static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat
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# Molecule : Allyl
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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 : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 3.39 _ _ false
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1 1 A_1 1 2 A_1 _ 4.99 _ _ false
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static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat
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static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat
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# Molecule : Allyl
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# Comment :
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# code :
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# method : U-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 3.48 _ _ false
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1 1 A_1 1 2 A_1 _ 4.97 _ _ false
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static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat
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static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat
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# Molecule : Allyl
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# Comment :
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# code :
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# method : U-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 3.70 _ _ false
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1 1 A_1 1 2 A_1 _ 5.12 _ _ false
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static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat
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static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat
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# Molecule : \ce{BeF}
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# Comment :
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# code :
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# method : RO-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 4.15 _ _ false
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1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false
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static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat
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static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat
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# Molecule : \ce{BeF}
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# Comment :
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# code :
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# method : RO-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 4.18 _ _ false
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1 1 A_1 1 2 \Sigma^+ _ 6.31 _ _ false
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12
static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat
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static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat
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# Molecule : \ce{BeF}
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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 : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 4.14 _ _ false
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1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false
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12
static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat
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12
static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : \ce{BeF}
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# Comment :
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# code :
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# method : U-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 4.15 _ _ false
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1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false
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12
static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat
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static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : \ce{BeF}
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# Comment :
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# code :
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# method : U-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 4.18 _ _ false
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1 1 A_1 1 2 \Sigma^+ _ 6.31 _ _ false
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static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat
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static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat
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# Molecule : \ce{BeH}
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# Comment :
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# code :
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# method : RO-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 2.50 _ _ false
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1 1 A_1 2 2 \Pi _ 6.46 _ _ false
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12
static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat
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static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : \ce{BeH}
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# Comment :
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# code :
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# method : RO-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 2.51 _ _ false
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1 1 A_1 2 2 \Pi _ 6.47 _ _ false
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12
static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat
Normal file
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static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : \ce{BeH}
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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 : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 2.49 _ _ false
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1 1 A_1 2 2 \Pi _ 6.46 _ _ false
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12
static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat
Normal file
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static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat
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# Molecule : \ce{BeH}
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# Comment :
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# code :
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# method : U-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 2.50 _ _ false
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1 1 A_1 2 2 \Pi _ 6.46 _ _ false
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12
static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat
Normal file
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static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : \ce{BeH}
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# Comment :
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# code :
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# method : U-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 \Pi _ 2.51 _ _ false
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1 1 A_1 2 2 \Pi _ 6.47 _ _ false
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11
static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat
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# Molecule : \ce{BH2}
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# Comment :
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# code :
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# method : RO-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 1.20 _ _ false
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11
static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat
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11
static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat
Normal file
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# Molecule : \ce{BH2}
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# Comment :
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# code :
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# method : RO-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 1.20 _ _ false
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11
static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat
Normal file
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# Molecule : \ce{BH2}
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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 : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 1.18 _ _ false
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11
static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat
Normal file
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# Molecule : \ce{BH2}
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# Comment :
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# code :
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# method : U-CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 1.19 _ _ false
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11
static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat
Normal file
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# Molecule : \ce{BH2}
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# Comment :
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# code :
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# method : U-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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 2 B_1 _ 1.20 _ _ false
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12
static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat
Normal file
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# Molecule : Carbonylfluoride
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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 : 10.1007/s10686-008-9119-4,true
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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 _ 7.22 _ _ false
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1 1 A_1 1 3 A_2 _ 6.91 _ _ false
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12
static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
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# Molecule : Carbonylfluoride
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# Comment :
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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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# geom :
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# DOI : 10.1007/s10686-008-9119-4,true
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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_2 _ 7.27 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 6.96 _ _ false
|
12
static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.32 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.01 _ _ false
|
12
static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.47 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.14 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat
Normal file
12
static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.33 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.03 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pV5Z
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.31 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.04 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.34 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.05 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.31 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.03 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.31 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.03 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(Full),aug-cc-pCVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.28 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.00 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.29 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.01 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat
Normal file
12
static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.33 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.03 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.34 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.05 _ _ false
|
12
static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.31 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.03 _ _ false
|
11
static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.32 _ _ false
|
11
static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.32 _ _ false
|
12
static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat
Normal file
12
static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.30 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.00 _ _ false
|
12
static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.31 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.02 _ _ false
|
12
static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.28 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.00 _ _ false
|
12
static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.36 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.03 _ _ false
|
12
static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.38 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.08 _ _ false
|
12
static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : EOM-MP2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.39 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.08 _ _ false
|
12
static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat
Normal file
12
static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : FCI,aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.30 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.08 _ _ false
|
12
static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : FCI,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.32 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.04 _ _ false
|
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2 [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.47 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.21 _ _ false
|
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [QM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.04 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 6.81 _ _ false
|
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.27 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.05 _ _ false
|
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2 [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.48 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.24 _ _ false
|
12
static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 7.07 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 6.82 _ _ false
|
12
static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.31 91.1 _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.06 97.8 _ false
|
12
static/data/abs/carbonylfluoride_TBE_CBS.dat
Normal file
12
static/data/abs/carbonylfluoride_TBE_CBS.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Carbonylfluoride
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,CBS
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 7.31 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 7.07 _ _ false
|
14
static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.46 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.12 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 0.98 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.05 _ _ false
|
14
static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.44 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.44 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 0.95 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.34 _ _ false
|
14
static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.41 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.76 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 0.91 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.62 _ _ false
|
14
static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.58 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.27 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.15 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.20 _ _ false
|
14
static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat
Normal file
14
static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.71 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.46 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.10 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.41 _ _ false
|
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat
Normal file
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pV5Z
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.59 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.36 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.21 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.29 _ _ false
|
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat
Normal file
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.69 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.40 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.34 _ _ false
|
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat
Normal file
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.60 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.37 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.21 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.30 _ _ false
|
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.61 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.35 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.28 _ _ false
|
14
static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat
Normal file
14
static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(Full),aug-cc-pCVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.57 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.33 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.19 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.26 _ _ false
|
14
static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat
Normal file
14
static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.57 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.34 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.19 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.28 _ _ false
|
14
static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat
Normal file
14
static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(SC),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.59 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.36 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.21 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.29 _ _ false
|
14
static/data/abs/ccl2_CC3_6-31+G(d).dat
Normal file
14
static/data/abs/ccl2_CC3_6-31+G(d).dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.71 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.46 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.10 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.41 _ _ false
|
14
static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat
Normal file
14
static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.69 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.40 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.34 _ _ false
|
14
static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.61 _ 0.002 false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.35 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.28 _ _ false
|
12
static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.59 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.37 _ _ false
|
12
static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.61 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.41 _ _ false
|
14
static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat
Normal file
14
static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDTQ,6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.70 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.47 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.11 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.42 _ _ false
|
14
static/data/abs/ccl2_CCSDT_6-31+G(d).dat
Normal file
14
static/data/abs/ccl2_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.70 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.44 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.09 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.38 _ _ false
|
14
static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat
Normal file
14
static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.69 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.39 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.19 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.31 _ _ false
|
14
static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.60 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.33 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.19 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.26 _ _ false
|
14
static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.61 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.57 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.11 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.45 _ _ false
|
14
static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.59 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.20 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.09 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.24 _ _ false
|
14
static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : EOM-MP2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.36 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.27 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 0.84 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.17 _ _ false
|
14
static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat
Normal file
14
static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : FCI,aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.68 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.46 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.22 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.36 _ _ false
|
11
static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : FCI,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 3 B_1 _ 1.22 _ _ false
|
14
static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2 [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.64 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.50 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.23 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.46 _ _ false
|
14
static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [QM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.44 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.29 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.06 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.29 _ _ false
|
14
static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.58 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.50 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.16 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.48 _ _ false
|
14
static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2 [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.67 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.61 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.27 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.59 _ _ false
|
13
static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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 _ 2.35 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.33 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.23 _ _ false
|
14
static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.59 93.7 _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.40 88.3 _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.22 98.6 _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.31 96.1 _ false
|
14
static/data/abs/ccl2_TBE_CBS.dat
Normal file
14
static/data/abs/ccl2_TBE_CBS.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : \ce{CCl2}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,CBS
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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 _ 2.57 _ _ false
|
||||||
|
1 1 A_1 1 1 A_2 _ 4.41 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 _ 1.23 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 _ 4.32 _ _ false
|
11
static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.44 _ _ false
|
11
static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.40 _ _ false
|
11
static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.35 _ _ false
|
11
static/data/abs/cclf_CC2_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/cclf_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.57 _ _ false
|
11
static/data/abs/cclf_CC3(FC)_6-31+G(d).dat
Normal file
11
static/data/abs/cclf_CC3(FC)_6-31+G(d).dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.66 _ _ false
|
11
static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat
Normal file
11
static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pV5Z
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.55 _ _ false
|
11
static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat
Normal file
11
static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.63 _ _ false
|
11
static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat
Normal file
11
static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.55 _ _ false
|
11
static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.56 _ _ false
|
11
static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat
Normal file
11
static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(Full),aug-cc-pCVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.53 _ _ false
|
11
static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat
Normal file
11
static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.53 _ _ false
|
11
static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat
Normal file
11
static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(SC),aug-cc-pVQZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.55 _ _ false
|
11
static/data/abs/cclf_CC3_6-31+G(d).dat
Normal file
11
static/data/abs/cclf_CC3_6-31+G(d).dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,6-31+G(d)
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.66 _ _ false
|
11
static/data/abs/cclf_CC3_aug-cc-pVDZ.dat
Normal file
11
static/data/abs/cclf_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVDZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.63 _ _ false
|
11
static/data/abs/cclf_CC3_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/cclf_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.56 _ 0.007 false
|
11
static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
11
static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : \ce{CClF}
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||||||
|
|
||||||
|
# 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^{\prime\prime} _ 3.55 _ _ false
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user