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

Search

previous
1
...
2705
2706
2707
2708
2709
2710
2711
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Aug-2021	/redCO2 Cu(111)-1Sn-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.48616961; eV
	12-Aug-2021	/redCO2 Cu(111)-1Sn-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.31613287; eV
	12-Aug-2021	/redCO2 Cu(111)-3Sn-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-215.63484202; eV
	12-Aug-2021	/redCO2 Cu(111)-1Sn-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-214.21168552; eV
	12-Aug-2021	/redCO2 Cu(111)-1Sn-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-201.43188963; eV
	12-Aug-2021	/redCO2 Cu(100)-1Sn-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-211.66783180; eV
	30-Sep-2021	/DCM/TS_DCM ch3ph2-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-475.403221556; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ph2-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-842.811139934; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ph2-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-482.436874842; Eh
	19-Aug-2021	SA_DOS-rol3-Ir	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1975.09454837; eV

Results 27071-27080 of 103529 (Search time: 0.016 seconds).