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Add cyanoformaldehyde
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static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat
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static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat
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# Molecule : Cyanoformaldehyde
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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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# 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) 3.91 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.64 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false
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static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
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static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
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# Molecule : Cyanoformaldehyde
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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) 3.86 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.51 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false
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static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
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static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
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# Molecule : Cyanoformaldehyde
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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) 3.83 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.42 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false
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static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat
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static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat
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# Molecule : Cyanoformaldehyde
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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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# 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) 3.89 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.51 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false
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static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
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static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Cyanoformaldehyde
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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) 3.84 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.54 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false
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static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Cyanoformaldehyde
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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) 3.81 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.46 _ _ false
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static/data/abs/cyanoformaldehyde_Exp$^d$_Litt..dat
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static/data/abs/cyanoformaldehyde_Exp$^d$_Litt..dat
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# Molecule : Cyanoformaldehyde
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# Comment :
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# code :
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# method : Exp$^d$,Litt.
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.26 _ _ false
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static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat
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static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat
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# Molecule : Cyanoformaldehyde
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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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# 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) 3.92 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.60 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.48 _ _ false
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static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
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static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
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# Molecule : Cyanoformaldehyde
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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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# 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) 3.98 _ _ false
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1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.44 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.35 _ _ false
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