PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-10-02 22:40:59 +02:00
Code Releases Activity

Fix formaldehyde STEOM bad method

Browse Source
This commit is contained in:
Mickaël Véril 2020-03-17 19:00:44 +01:00
parent 622a7dae6a
commit cc9e167726
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -1,9 +1,9 @@
# Molecule : Formaldehyde # Molecule : Formaldehyde
# Comment : # Comment :
# code : # code :
# method : CIS(D∞),aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############