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

Search

previous
1
...
2964
2965
2966
2967
2968
2969
2970
...
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 mMe-mOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1397.60084382; Eh
	23-Sep-2022	/OATS mMe-mOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1358.29390290; Eh
	23-Sep-2022	/OATS/large_basis_sets pNO2-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1890.3143531; Eh
	23-Sep-2022	/OATS/large_basis_sets pNO2-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1847.5623176; Eh
	23-Sep-2022	/OATS/large_basis_sets pOH-mNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1659.0576542; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1720.457588; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1623.1336023; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1643.0027129; Eh
	23-Sep-2022	/OATS/large_basis_sets pOH-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1695.950505; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1667.0191573; Eh

Results 29661-29670 of 103542 (Search time: 0.021 seconds).