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

Search

previous
1
...
2386
2387
2388
2389
2390
2391
2392
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS mCF3-mMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1620.11632444; Eh
	23-Sep-2022	/OATS mCl-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1802.58482570; Eh
	23-Sep-2022	/OATS mCl-mH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1703.35338842; Eh
	23-Sep-2022	/OATS/large_basis_sets pNO2-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2070.1571981; Eh
	23-Sep-2022	/OATS/large_basis_sets pNO2-mmNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2001.0325801; Eh
	23-Sep-2022	/OATS/large_basis_sets pNO2-mCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1885.7049123; Eh
	23-Sep-2022	/OATS/large_basis_sets pNO2-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1885.7071263; Eh
	23-Sep-2022	/OATS/large_basis_sets pNO2-mOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1847.5642814; Eh
	23-Sep-2022	/OATS/large_basis_sets pNMe2-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2122.0593942; Eh
	23-Sep-2022	/OATS/large_basis_sets pNMe2-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1717.8155722; Eh

Results 23881-23890 of 101944 (Search time: 0.017 seconds).