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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pNMe2_Bpin/pMe_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.7631156; Eh
	23-Sep-2022	/OATS/large_basis_sets mCF3-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1920.9642643; Eh
	23-Sep-2022	/OATS/large_basis_sets mCl-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2325.2082769; Eh
	23-Sep-2022	/OATS/large_basis_sets mMe-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1660.0288285; Eh
	23-Sep-2022	/OATS/large_basis_sets mCl-mH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1988.0521758; Eh
	24-Oct-2022	/Ir dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-38.27546649; eV
	24-Oct-2022	/Ir sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-38.24033521; eV
	23-Sep-2022	/pNMe2_Bpin/PhI/large_basis_sets Cu_Phen_F_pNMe2PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1488.9777885; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI/large_basis_sets Cu_Phen_F_pOMePhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1469.5216264; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI Cu_Phen_pOMePhpNMe2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1492.40416725; Eh

Results 30971-30980 of 103542 (Search time: 0.021 seconds).