ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Nov-2022	TS14	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4382.86960946; Eh
10-Nov-2022	TS5c	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4657.31315865; Eh
10-Nov-2022	TS21	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2407.03554975; Eh
10-Nov-2022	TS10b	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4382.87121589; Eh
10-Nov-2022	TS2A	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1954.88595845; Eh
10-Nov-2022	TS1_	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1222.02372231; Eh
10-Nov-2022	TS1A	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1920.14948932; Eh
10-Nov-2022	TS2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1335.40421481; Eh
10-Nov-2022	TS3	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1568.53292022; Eh
10-Nov-2022	TS4	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1568.53311040; Eh

Results 21-30 of 34 (Search time: 0.001 seconds).