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

Search

previous
1
...
2389
2390
2391
2392
2393
2394
2395
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/NLE Trimer_RRR	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-3612.72326428; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-mmCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2242.0604758; Eh
	23-Sep-2022	/OATS/large_basis_sets pCOMe-pNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1885.7078059; Eh
	23-Sep-2022	/OATS/large_basis_sets mOMe-mNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1847.5565032; Eh
	23-Sep-2022	/OATS/large_basis_sets pCOMe-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1795.6895597; Eh
	23-Sep-2022	/OATS/large_basis_sets pCl-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2043.4331666; Eh
	23-Sep-2022	/OATS/large_basis_sets mCl-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2087.3209023; Eh
	24-Oct-2022	/Pt rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-27.47461153; eV
	24-Oct-2022	/Pt sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-27.46607423; eV
	23-Sep-2022	/OATS/large_basis_sets mmF-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1841.528152; Eh

Results 23911-23920 of 101944 (Search time: 0.015 seconds).