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

Search

previous
1
...
1150
1151
1152
1153
1154
1155
1156
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Feb-2018	K-Br-C6-2THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2979.13417366; Eh
	27-Feb-2018	K-Br-C4-0THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2435.59613164; Eh
	27-Feb-2018	Br-spiroC5-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2444.85564017; Eh
	8-May-2019	/MnN4-H2O MnN4-H2O-clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-666.99595252; eV
	27-Feb-2018	K-Br-C6-1THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2746.66570395; Eh
	27-Feb-2018	I-C6-I3	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2251.14887991; Eh
	2-Aug-2018	MDsnap_dimer2_2820	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.12476245; eV
	2-Aug-2018	MDsnap_dimer1_1720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.36132937; eV
	2-Aug-2018	MDsnap_dimer1_1580	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.06130408; eV
	2-Aug-2018	MDsnap_dimer2_2800	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.87045710; eV

Results 11521-11530 of 104593 (Search time: 0.009 seconds).