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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Feb-2018	K-I-C6-0THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2512.59650442; Eh
27-Feb-2018	Br-C6-I4	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2252.96894409; Eh
27-Feb-2018	Br-C4-I4	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2174.34374064; Eh
27-Feb-2018	Na-Br-C5-2THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-3073.98589764; Eh
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	Br-C6-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2252.91798390; Eh

Results 13441-13450 of 103542 (Search time: 0.01 seconds).