ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Jun-2022	IM1-dash	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1664.74979753; Eh
5-Jun-2022	IM2	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1452.09143775; Eh
5-Jun-2022	IM3	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1876.00947667; Eh
5-Jun-2022	IM4	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1647.04873679; Eh
5-Jun-2022	TS2	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-1875.96989634; Eh
5-Jun-2022	TS3	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-1646.99965309; Eh
5-Jun-2022	enoneTS	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-1630.75208872; Eh
5-Jun-2022	cyclopropanol	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-423.896130327; Eh
5-Jun-2022	ru-cat	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-940.930265169; Eh
5-Jun-2022	TS1-dashdash	Prasad, Supreeth	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-1664.76032501; Eh

Results 21-30 of 37 (Search time: 0.001 seconds).