ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Jan-2021	Cat3	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	GENECP	-
9-Jan-2021	1a	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D)	-
9-Jan-2021	N2	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-
7-Jan-2021	2a	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-
4-Apr-2022	D-TS	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	DEF2SVP	-1404.12107474; Eh
4-Apr-2022	K	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-1273.87566950; Eh
4-Apr-2022	H	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	0.00000000000; Eh
4-Apr-2022	B	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-835.981661421; Eh
9-Jan-2021	B_-TS-b	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D)	-
9-Jan-2021	B-b	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D)	-

Results 111-120 of 238 (Search time: 0.001 seconds).