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QUESTDB_website/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat

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Add cyanoacetylene
2020-02-11 14:17:17 +01:00
# Molecule : Cyanoacetylene
# Comment :
Add missing data for new files
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# code : CFOUR
Add cyanoacetylene
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# method : CC3(FC),aug-cc-pVTZ
Regenerate QUEST#3
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# geom : CC3,aug-CC-pVTZ
Add missing data for new files
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# DOI : 10.1021/acs.jctc.9b01216,true
Add cyanoacetylene
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
Fix Sigma initial states
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1 1 \Sigma^+ 1 1 \Sigma^- _ 5.80 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.08 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false
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