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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS/large_basis_sets mNMe2-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.7656258; Eh
	23-Sep-2022	/OATS/large_basis_sets mNH2-pH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1583.8036007; Eh
	23-Sep-2022	/OATS/large_basis_sets mCN-mNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1676.0843717; Eh
	23-Sep-2022	/OATS/large_basis_sets pCl-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2447.676674; Eh
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface cl-m-ceo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-287.44139461; eV
	23-Sep-2022	/pOMePh_Bpin/pNO2_PhI Cu_Phen_pOMePhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1562.93504350; Eh
	23-Sep-2022	/pOMePh_Bpin/pNO2_PhI Cu_Phen_pOMePh_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1562.81998021; Eh
	23-Sep-2022	/OATS/large_basis_sets mCOMe-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2018.2848311; Eh
	23-Sep-2022	/OATS/large_basis_sets mCOMe-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1833.8336539; Eh
	23-Sep-2022	/OATS/large_basis_sets mOH-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2063.3015452; Eh

Results 27251-27260 of 103529 (Search time: 0.015 seconds).