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

Search

previous
1
...
1166
1167
1168
1169
1170
1171
1172
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-nhcniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-740.3358612; Eh
	8-Nov-2018	/water/complexes aq-nhcmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1490.7626738; Eh
	8-Nov-2018	/water/complexes aq-nhcnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-507.0432442; Eh
	8-Nov-2018	/water/complexes aq-nhcoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-542.1888478; Eh
	9-Nov-2018	/vacuum/complexes nh2ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1495.12821572; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads TDA_ads_Au_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-567.29155826; eV
	12-Feb-2019	sa-RhAu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-336.35396900; eV
	12-Feb-2019	sa-PtRh-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-290.20439575; eV
	12-Feb-2019	sa-PtRu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-292.10219647; eV
	19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BC5	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.03626848; Eh

Results 11681-11690 of 104589 (Search time: 0.01 seconds).