ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 193789 to 193808 of 297975 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Jan-2021	A	Laconsay, Croix	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
9-Jan-2021	A	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-
4-Apr-2022	A	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-836.552072461; Eh
9-Jan-2021	A-b	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D)	-
14-Jul-2021	A-Cat	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
14-Jul-2021	A-Int	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
14-Jul-2021	A-P	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D)	-
14-Jul-2021	A-SM	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
6-Mar-2021	A-TS0-1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.80293022; Eh
6-Mar-2021	A-TS0-1-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1339.38953615; Eh
6-Mar-2021	A-TS0-3-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1339.39017145; Eh
6-Mar-2021	A-TS1-2-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1339.40955501; Eh
6-Mar-2021	A-TS1_-2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.81777902; Eh
6-Mar-2021	A-TS3-8-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1339.40993123; Eh
6-Mar-2021	A-TS3_-4-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1339.40721174; Eh
6-Mar-2021	A-TS5-6-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1418.00374863; Eh
6-Mar-2021	A-TS6_-7-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1418.01871106; Eh
14-Jul-2021	A-TSS1	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
14-Jul-2021	A-TSS2	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
6-Mar-2021	A0	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.81336562; Eh

Showing results 193789 to 193808 of 297975 < previous next >