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

Search

previous
1
...
2966
2967
2968
2969
2970
2971
2972
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS/large_basis_sets mmCF3-pNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2407.3179984; Eh
	23-Sep-2022	/OATS/large_basis_sets C6F5-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2100.0125794; Eh
	23-Sep-2022	/pOMePh_Bpin/pNO2_PhI pOMePh-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-782.357343202; Eh
	23-Sep-2022	/OATS/large_basis_sets C6F5-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2117.0359741; Eh
	23-Sep-2022	/OATS/large_basis_sets mMe-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1904.9080071; Eh
	23-Sep-2022	/OATS/large_basis_sets mCF3-mMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1904.9117909; Eh
	23-Sep-2022	/pOMePh_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1562.78725421; Eh
	23-Sep-2022	/OATS/large_basis_sets mMe-mOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1643.0049637; Eh
	23-Sep-2022	/OATS/large_basis_sets mMe-mOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1682.3150018; Eh
	4-Sep-2023	m06SP_H1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1139.4521894; Eh

Results 29681-29690 of 103542 (Search time: 0.017 seconds).