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	TS5a	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2097.30432253; Eh
10-Nov-2022	TS6c	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4770.68386907; Eh
10-Nov-2022	TS17	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1578.48485619; Eh
10-Nov-2022	TS18	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1691.85068886; Eh
10-Nov-2022	TS20	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1465.15125258; Eh
10-Nov-2022	TS22	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2520.37223232; Eh
10-Nov-2022	TS1	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1222.04045268; Eh
10-Nov-2022	TS4A	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2070.02878958; Eh
10-Nov-2022	R2-PdL2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2097.30432253; Eh
10-Nov-2022	TS16	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4496.24977409; Eh

Results 11-20 of 34 (Search time: 0.001 seconds).