PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 13:13:55 +01:00
Code Releases Activity

New reference for excitation type is now only TBE_aug-cc-pVTZ

Browse Source
This commit is contained in:
Mickaël Véril 2021-11-03 12:07:41 +01:00 committed by Anthony Scemama
parent ba68dc7b5c
commit c3f18d575e
1 changed files with 1 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
content/dataset.html
View File

@ -113,11 +113,7 @@ draft: false
for (mol of uniq(subset.map(d => d.molecule))) {
const submol = subset.filter(d => d.molecule === mol)
const source = submol.find((d) => {
if (db.sets.get(d.set.name)[d.set.index] === "10.1021/acs.jctc.8b01205") {
return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
} else {
return d.method.isTBE
}
return d.method.isTBE && d.method.basis === "aug-cc-pVTZ"
})
if (source !== undefined) {
for (const dat of submol.filter((d) => d !== source)) {