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
8-Nov-2018	/water/complexes aq-ohk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-104.2147002; Eh
27-Feb-2018	K-I-C6-3THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-3209.84980947; Eh
27-Feb-2018	Na-Br-C5-0THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2609.01249030; Eh
27-Feb-2018	K-I-C5-1THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2705.58456787; Eh
27-Feb-2018	K-Br-C4-3THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-3132.99763403; Eh
27-Feb-2018	I-C5-I3	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2211.83553530; Eh
27-Feb-2018	K-Br-C6-3THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3211.60392901; Eh
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

Results 2591-2600 of 12842 (Search time: 0.004 seconds).