6 Commits

Author	SHA1	Message	Date
Mickaël Véril	ed38488c26	Fix excitation for nitrosomethane	2020-01-29 17:20:34 +01:00
Mickaël Véril	11fdb62376	Set unsafe for n,n->π*,π*	2020-01-29 17:20:34 +01:00
Mickaël Véril	a2f04156a3	Add code for new CC3 files	2020-01-29 17:20:34 +01:00
Mickaël Véril	f051f48b42	Add geometry for new files	2020-01-29 17:20:34 +01:00
Mickaël Véril	b29ce581d2	Add DOI to new datas	2020-01-29 17:20:34 +01:00
Mickaël Véril	68eac5baf5	Add Larger compounds table of supporting	2020-01-29 17:20:34 +01:00