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Add first vertical table
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12
static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
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static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : CC3,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false
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12
static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
Normal file
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static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false
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12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
Normal file
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static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.32 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false
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12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
Normal file
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static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom :
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# DOI :
|
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.29 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.94 _ _ false
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12
static/data/abs/acetaldehyde_Exp._Litt..dat
Normal file
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static/data/abs/acetaldehyde_Exp._Litt..dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : Exp.,Litt.
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.27 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false
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12
static/data/abs/acetaldehyde_Theo._Litt..dat
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static/data/abs/acetaldehyde_Theo._Litt..dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.29 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false
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12
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
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static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.98 _ _ false
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static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
Normal file
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static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.0 _ _ false
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14
static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat
Normal file
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static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false
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14
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
Normal file
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static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
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@ -0,0 +1,14 @@
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.4 _ _ false
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14
static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat
Normal file
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static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.71 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.78 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false
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1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false
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12
static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.75 _ _ false
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13
static/data/abs/cyclopropene_Exp._Litt..dat
Normal file
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static/data/abs/cyclopropene_Exp._Litt..dat
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@ -0,0 +1,13 @@
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : Exp.,Litt.
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.0 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.16 _ _ false
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14
static/data/abs/cyclopropene_Theo._Litt..dat
Normal file
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static/data/abs/cyclopropene_Theo._Litt..dat
Normal file
@ -0,0 +1,14 @@
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.89 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.11 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.4 _ _ false
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14
static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat
Normal file
14
static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat
Normal file
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.7 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false
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1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false
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14
static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat
Normal file
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static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat
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@ -0,0 +1,14 @@
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.6 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.7 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false
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1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false
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17
static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat
Normal file
17
static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat
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@ -0,0 +1,17 @@
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : CC3,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.1 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.8 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false
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17
static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
Normal file
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static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.8 _ _ false
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17
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
17
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.1 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.82 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.2 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false
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16
static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.34 _ _ false
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12
static/data/abs/diazomethane_Exp._Litt..dat
Normal file
12
static/data/abs/diazomethane_Exp._Litt..dat
Normal file
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : Exp.,Litt.
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# geom :
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# DOI :
|
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false
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16
static/data/abs/diazomethane_Theo._Litt..dat
Normal file
16
static/data/abs/diazomethane_Theo._Litt..dat
Normal file
@ -0,0 +1,16 @@
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.21 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.33 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.92 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.97 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 7.02 _ _ false
|
17
static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat
Normal file
17
static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.09 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.81 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.18 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false
|
17
static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.54 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 6.82 _ _ false
|
16
static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.71 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.31 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false
|
16
static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.4 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false
|
16
static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.68 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.64 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.29 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.39 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.81 _ _ false
|
13
static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.63 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.38 _ _ false
|
16
static/data/abs/formamide_Exp._Litt..dat
Normal file
16
static/data/abs/formamide_Exp._Litt..dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Exp.,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.8 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.35 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.37 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.73 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.2 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6.0 _ _ false
|
16
static/data/abs/formamide_Theo._Litt..dat
Normal file
16
static/data/abs/formamide_Theo._Litt..dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.63 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.62 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.22 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.66 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.34 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false
|
15
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
Normal file
15
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.67 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.64 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false
|
14
static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.4 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.7 _ _ false
|
17
static/data/abs/ketene_CC3_aug-cc-pVDZ.dat
Normal file
17
static/data/abs/ketene_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false
|
17
static/data/abs/ketene_CC3_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/ketene_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false
|
17
static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat
Normal file
17
static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.05 _ _ false
|
17
static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.87 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.99 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.2 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.6 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.17 _ _ false
|
15
static/data/abs/ketene_Exp._Litt..dat
Normal file
15
static/data/abs/ketene_Exp._Litt..dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Exp.,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.7 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.8 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false
|
16
static/data/abs/ketene_Theo._Litt..dat
Normal file
16
static/data/abs/ketene_Theo._Litt..dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.82 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.0 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.62 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.42 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.69 _ _ false
|
17
static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat
Normal file
17
static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.88 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.68 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.07 _ _ false
|
17
static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat
Normal file
17
static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false
|
15
static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
Normal file
15
static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false
|
15
static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false
|
15
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
15
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.98 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.19 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.12 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false
|
14
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.95 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.3 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false
|
11
static/data/abs/nitrosomethane_Exp._Litt..dat
Normal file
11
static/data/abs/nitrosomethane_Exp._Litt..dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Exp.,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.83 _ _ false
|
15
static/data/abs/nitrosomethane_Theo._Litt..dat
Normal file
15
static/data/abs/nitrosomethane_Theo._Litt..dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,Litt.
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.76 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.96 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.54 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.42 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.55 _ _ false
|
15
static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
Normal file
15
static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.99 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.29 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.56 _ _ false
|
15
static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.4 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.16 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.6 _ _ false
|
11
static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false
|
11
static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.68 _ _ false
|
11
static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false
|
11
static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.67 _ _ false
|
11
static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.65 _ _ false
|
11
static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.71 _ _ false
|
11
static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
|
11
static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
|
11
static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.99 _ _ false
|
11
static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
|
11
static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 0.96 _ _ false
|
11
static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false
|
11
static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false
|
11
static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false
|
11
static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.69 _ _ false
|
11
static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.66 _ _ false
|
11
static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat
Normal file
11
static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false
|
11
static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat
Normal file
11
static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : exFCI,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false
|
Loading…
Reference in New Issue
Block a user