PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-03 20:53:59 +01:00
Code Releases Activity

Delete inexisting fluorescence and zpe for water

Browse Source
This commit is contained in:
Mickaël Véril 2019-11-18 10:17:55 +01:00
parent 73aa671222
commit 86ba8c5872
2 changed files with 0 additions and 27 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
static/data/fluo/water_CCSD_aug-cc-pVQZ.dat
View File

@ -1,13 +0,0 @@
#olecule : 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)
####################### ####################### #############
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 B_1 0.23
1 1 A_1 1 1 A_2 4.23
1 1 A_1 1 2 A_1 8.38

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

@ -1,14 +0,0 @@
# Molecule : Water
# Comment : Delta ZPE energies of the water molecule
# code : Gaussian16
# method : B3LYP,6-31+G*
# GS : CC3,aug-cc-pVTZ
# ES : CC2,cc-pVDZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_zpe
1 1 A_1 1 1 B_1 0.01
1 1 A_1 1 1 A_2 -0.02
1 1 A_1 1 2 A_1 -0.03