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Fix QUEST#3
This commit is contained in:
parent
f30d271ae7
commit
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@ -4,7 +4,6 @@
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# method : CC3(FC),aug-cc-pVDZ
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -1,20 +0,0 @@
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# Molecule : Cyclopentadiene
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# Comment :
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# code :
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# method : 6-31+G(d),CC3(FC)
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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_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false
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@ -0,0 +1,29 @@
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# Molecule : Tetrazine
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# Comment :
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# code : CFOUR
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# method : CC3,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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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_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
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1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false
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1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false
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1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ false
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1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false
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1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
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1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false
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1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false
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1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
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1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false
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1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
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1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false
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1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false
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1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CC3,6-31+G(d)
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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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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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CCSDTQ,6-31+G(d)
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CCSDT,6-31+G(d)
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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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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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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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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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : FCI,6-31+G(d)
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : NEVPT2,aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -1,9 +1,9 @@
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# Molecule : Thioacetone
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# Comment :
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# code :
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# method : Exp$^i$,Litt.
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# geom :
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# DOI :
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# method : experimental
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# geom : experimental
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CCSDR(3),aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : CIS(D),aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -2,8 +2,8 @@
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# Comment :
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# code :
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# method : TBE,CBS
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# geom :
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# DOI :
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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