ioChem-BD Browse - UdG: Search

Search

previous
1
2
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Aug-2022	/CCSD(T)_single_point_calculations cam-b3lyp	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RCCSD	6-311+G(D,P)	-18273.2873242; Eh
	17-Aug-2022	/CCSD(T)_single_point_calculations m06-2x	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RCCSD	6-311+G(D,P)	-18273.287748; Eh
	17-Aug-2022	/CCSD(T)_single_point_calculations b3lyp	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RCCSD	6-311+G(D,P)	-18273.2888825; Eh
	17-Aug-2022	/CCSD(T)_single_point_calculations blyp	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RCCSD	6-311+G(D,P)	-18273.2881636; Eh
	17-Aug-2022	t_C7Br7-_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UBLYP	6-311+G(D,P)	-18285.7132542; Eh
	26-Mar-2023	/GROUP_C/Singlet 21	Escayola, Silvia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RCAM-B3LYP	6-311+G(D,P) LANL2DZ GENECP	-2250.2715247; Eh
	26-Mar-2023	/GROUP_C/Singlet 20	Escayola, Silvia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RCAM-B3LYP	6-311+G(D,P) LANL2DZ GENECP	-1907.9842999; Eh
	26-Mar-2023	/GROUP_B/Triplet 19H+-1,4-Diphosphorin_H+	Escayola, Silvia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UCAM-B3LYP	6-311+G(D,P)	-837.6646639; Eh
	26-Mar-2023	/GROUP_B/Singlet 19H+-1,4-Diphosphorin_H+	Escayola, Silvia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RCAM-B3LYP	6-311+G(D,P)	-837.789036; Eh
	26-Mar-2023	/GROUP_C/Triplet 21	Escayola, Silvia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UCAM-B3LYP	6-311+G(D,P) LANL2DZ GENECP	-2250.2789122; Eh

Results 1-10 of 19 (Search time: 0.001 seconds).