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Add thiopropynal
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static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat
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static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat
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# Molecule : Thiopropynal
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# Comment :
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# code :
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# method : CC3(FC),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) 2.09 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false
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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat
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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Thiopropynal
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# Comment :
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# code :
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# method : CC3(FC),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) 2.09 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false
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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat
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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat
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# Molecule : Thiopropynal
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# Comment :
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# code :
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# method : CC3(FC),aug-cc-pVQZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false
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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat
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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat
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@ -0,0 +1,12 @@
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# Molecule : Thiopropynal
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# Comment :
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# code :
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# method : CC3(FC),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) 2.05 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false
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static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat
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static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat
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# Molecule : Thiopropynal
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# Comment :
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# code :
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# method : CC3(Full),aug-cc-pVQZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.04 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false
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