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QUESTDB_website/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat

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Add cyanoacetylene
2020-02-11 14:17:17 +01:00
# Molecule : Cyanoacetylene
# Comment :
Add missing data for new files
2020-02-14 11:23:53 +01:00
# code : CFOUR
Add cyanoacetylene
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# method : CC3(Full),d-aug-cc-pVQZ
Regenerate QUEST#3
2020-03-05 14:53:51 +01:00
# geom : CC3,aug-CC-pVTZ
Remove IsSupporting
2020-09-04 14:19:53 +02:00
# DOI : 10.1021/acs.jctc.9b01216
Add cyanoacetylene
2020-02-11 14:17:17 +01:00
# 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
2020-05-27 10:00:13 +02:00
1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.07 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.21 _ _ false
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