6 Commits

Author	SHA1	Message	Date
Mickaël Véril	a10607bc54	Fix thioacetone.xyz	2020-09-29 15:41:50 +02:00
Mickaël Véril	2e01ca99d2	Fix molecules metadata	2020-09-28 16:13:00 +02:00
Mickaël Véril	d77fb78cc9	Add molecule parameter to each XYZ	2020-09-27 17:08:30 +02:00
Mickaël Véril	5736776d73	Fix cyanogen.xyz GS	2020-09-27 13:44:01 +02:00
Mickaël Véril	c12a798cbc	Fix upercase cc in basis	2020-09-15 13:01:50 +02:00
Mickaël Véril	01ea5ccbb6	Organize structures by sets not by DOI	2020-09-02 10:01:42 +02:00