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

Search

previous
1
...
2164
2165
2166
2167
2168
2169
2170
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Au-2O-surfvac-1ce3-pos_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-848.14567877; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-1ce3-pos_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-848.28159326; eV
	4-Sep-2023	pbe1pbeSP_Q4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	6-311+G(D,P) SDD GENECP	-1139.0664182; Eh
	16-Sep-2022	/Cationic_system/SP i7-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-4187.6544063; Eh
	16-Sep-2022	/Cationic_system/SP i9-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3313.1773492; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Pt_sq_C5S4 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.94909593; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-2ce3-pos_28_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-848.14780905; eV
	4-Aug-2022	/Sampling Au-2O-bulkvac-2ce3-pos_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.04661074; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-1ce3-pos_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-847.77386388; eV
	16-Sep-2022	/Cationic_system/SP TS45-+-oss-2-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.0379659; Eh

Results 21661-21670 of 101953 (Search time: 0.014 seconds).