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

Search

previous
1
...
5758
5759
5760
5761
5762
5763
5764
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Oct-2020	Cu(100)-E-010	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.56325541; eV
	18-Oct-2020	Cu(100)-E-009	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.56238699; eV
	18-Oct-2020	Cu(100)-E-011	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.56420173; eV
	18-Oct-2020	Cu(100)-E-012	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.56524338; eV
	30-Sep-2021	/DCM/TS_DCM ch3nh2-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-211.062669946; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nh2-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-188.779725390; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nh2-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-195.811495686; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nh2-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-151.851536489; Eh
	29-Jul-2021	i221104+i111102-i33220c+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-175.01592441; eV
	29-Jul-2021	i221104+i111102-i332111+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.94684559; eV

Results 57601-57610 of 104126 (Search time: 0.036 seconds).