PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 05:43:46 +01:00
Code Releases Activity

Rename and and fix comment

Browse Source
This commit is contained in:
Mickaël Véril 2019-09-27 10:50:41 +02:00
parent f27fcf013e
commit cb6f790e5d
3 changed files with 13 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

0
static/data/abs/water_aug-cc-pVDZ.dat → static/data/abs/water_CC3_aug-cc-pVDZ.dat
View File

12
static/data/fluo/water_aug-cc-pVQZ_CCSD.dat → static/data/fluo/water_CCSD_aug-cc-pVQZ.dat
View File

@ -1,9 +1,9 @@
# Molecule : Water
# Comment : 0-0 energies of the water molecule
# code : Molpro
# method : CCSD,aug-cc-pVQZ
# geom : CC2,cc-pVDZ
# DOI : 10.1021/acs.jctc.8b00406
# Molecule : Water
# Comment : Fluorescence energies of the water molecule
# code : Molpro
# method : CCSD,aug-cc-pVQZ
# geom : CC2,cc-pVDZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### #############

14
static/data/zpe/water_6-31pGs_B3LYP.dat → static/data/zpe/water_B3LYP_6-31pGs.dat
View File

@ -1,10 +1,10 @@
# Molecule : Water
# Comment : 0-0 energies of the water molecule
# code : Gaussian16
# GS : CC3,aug-cc-pVTZ
# ES : CC2,cc-pVDZ
# method : B3LYP,6-31+G*
# DOI : 10.1021/acs.jctc.8b00406
# Molecule : Water
# Comment : Delta ZPE energies of the water molecule
# code : Gaussian16
# GS : CC3,aug-cc-pVTZ
# ES : CC2,cc-pVDZ
# method : B3LYP,6-31+G*
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############