PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-07-23 19:27:42 +02:00
Code Releases Activity
b2827e2353
QUESTDB_website/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat

15 lines
1.1 KiB
Plaintext
Raw Normal View History

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
2020-02-11 14:17:17 +01:00
# method : CC3(FC),6-31+G(d)
Regenerate QUEST#3
2020-03-05 14:53:51 +01:00
# geom : CC3,aug-CC-pVTZ
Add missing data for new files
2020-02-14 11:23:53 +01:00
# DOI : 10.1021/acs.jctc.9b01216,true
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^- _ 6.02 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.35 _ _ false
Copy Permalink