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

Search

previous
1
...
3364
3365
3366
3367
3368
3369
3370
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(711)-3x3-Ag-4-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-185.25308766; eV
	29-Jul-2021	i231102+i121102-i35210a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-182.33612083; eV
	29-Jul-2021	i230102+i131102-i361109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-179.42584268; eV
	29-Jul-2021	i231102+i130101-i361202+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.78471443; eV
	29-Jul-2021	i231102+i100101-i331201+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-168.20092370; eV
	30-Jun-2020	i341201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.16841924; eV
	30-Jun-2020	i341105	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.30885839; eV
	30-Sep-2021	/Water/TS_water ch3nch33-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-388.844863272; Eh
	4-Dec-2019	7TS_(TS7-8)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1804.50263203; Eh
	4-Dec-2019	2_LDA_monomer	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-763.984114124; Eh

Results 33661-33670 of 104515 (Search time: 0.02 seconds).