ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-May-2022	TS4	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-2477.15696455; Eh
31-May-2022	TS5	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2SVP	-3213.56188496; Eh
31-May-2022	TS3	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2SVP	-1736.19866099; Eh
31-May-2022	TS1	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-998.432125353; Eh
31-May-2022	TS9	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-2714.80212336; Eh
31-May-2022	TS7	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-2714.83191894; Eh
31-May-2022	TS6	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-1975.47515061; Eh
31-May-2022	TS8	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-1975.44765237; Eh
1-Jun-2022	TS5_corr	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-3216.50304334; Eh
1-Jun-2022	TS3_corr	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	DEF2TZVP	-1737.80305499; Eh

Results 1-10 of 11 (Search time: 0.001 seconds).