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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2940-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.77266763; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2939-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.60421087; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2951-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.64800510; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2963-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.51348358; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2962-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.57448084; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2950-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.95671504; eV
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-C(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-458.22113722; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oTs ch3oTs-sch2ch3_6311+Gd_ch2cl2_1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1412.45166721; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oTs ch3Ts-och2ch3_6311+Gd_ch2cl2_1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1089.44044753; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oTs ch3oTs-sch3_6311+Gd_ch2cl2-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1373.12397466; Eh

Results 59541-59550 of 104126 (Search time: 0.037 seconds).