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

Search

previous
1
...
1246
1247
1248
1249
1250
1251
1252
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	large_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-1179.64172017; Eh
	30-Aug-2018	large_basis_A-5-I_NiITMe2_IPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1179.66794041; Eh
	30-Aug-2018	large_basis_IPhen_IPhen_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-688.496357545; Eh
	30-Aug-2018	large_basis_IXy_IXy_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-845.819164274; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TDA_ads_Au111CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1559.47529780; eV
	2-Aug-2018	MDsnap_mono_1440	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.98137121; eV
	2-Aug-2018	MDsnap_mono_260	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.57801101; eV
	2-Aug-2018	MDsnap_trimer3_2520	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.79834392; eV
	2-Aug-2018	MDsnap_trimer3_2260	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.85446661; eV
	2-Aug-2018	MDsnap_trimer3_2240	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.54964902; eV

Results 12481-12490 of 104589 (Search time: 0.011 seconds).