ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
9
10
11
12
13
14
15
...
46
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-849.937296783; Eh
	24-Feb-2020	/PaperStructures/Minima Benzaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-345.719632320; Eh
	24-Feb-2020	/PaperStructures/Minima Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-559.630034705; Eh
	24-Feb-2020	/PaperStructures/Minima NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-213.904198497; Eh
	24-Feb-2020	/PaperStructures/Minima Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-76.4666514750; Eh
	11-Feb-2022	step_006_s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8329407; Eh
	11-Feb-2022	step_000_s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8432989; Eh
	11-Feb-2022	TpBr3CuN_SiH_s_v1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2487.64205569; Eh
	11-Feb-2022	TpBr3CuN_SiH_s_v2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2487.63721882; Eh
	11-Feb-2022	TpBr3CuN_SiH_s_v1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8584555; Eh

Results 111-120 of 460 (Search time: 0.001 seconds).