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Add cyanoacetylene
This commit is contained in:
parent
0f652ffca4
commit
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14
static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat
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static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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 \Sigma^- _ 6.02 _ _ false
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1 1 A_1 1 1 \Delta _ 6.29 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false
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1 1 A_1 1 3 \Delta _ 5.35 _ _ false
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : CC3(FC),aug-cc-pV5Z
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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 \Sigma^- _ 5.79 _ _ false
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1 1 A_1 1 1 \Delta _ 6.06 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false
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1 1 A_1 1 3 \Delta _ 5.22 _ _ false
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Cyanoacetylene
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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 \Sigma^- _ 5.92 _ _ false
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1 1 A_1 1 1 \Delta _ 6.17 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false
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1 1 A_1 1 3 \Delta _ 5.28 _ _ false
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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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 \Sigma^- _ 5.79 _ _ false
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1 1 A_1 1 1 \Delta _ 6.06 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false
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1 1 A_1 1 3 \Delta _ 5.22 _ _ false
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
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static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
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# Molecule : Cyanoacetylene
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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 \Sigma^- _ 5.80 _ _ false
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1 1 A_1 1 1 \Delta _ 6.08 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false
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1 1 A_1 1 3 \Delta _ 5.22 _ _ false
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static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : CC3(FC),d-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 \Sigma^- _ 5.79 _ _ false
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1 1 A_1 1 1 \Delta _ 6.06 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false
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1 1 A_1 1 3 \Delta _ 5.22 _ _ false
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static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
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static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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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 \Sigma^- _ 5.79 _ _ false
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1 1 A_1 1 1 \Delta _ 6.07 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false
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1 1 A_1 1 3 \Delta _ 5.21 _ _ false
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static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
Normal file
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static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : CC3(Full),d-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 \Sigma^- _ 5.79 _ _ false
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1 1 A_1 1 1 \Delta _ 6.07 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false
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1 1 A_1 1 3 \Delta _ 5.21 _ _ false
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static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat
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static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.70 _ _ false
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static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
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static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.60 _ _ false
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static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
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static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.54 _ _ false
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static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
Normal file
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static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.54 _ _ false
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11
static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
Normal file
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static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.54 _ _ false
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