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
10-Jan-2020	propylene_carbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.216763889026; Eh
10-Jan-2020	hemicarbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.388629199435; Eh
10-Jan-2020	ts1	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.326085461755; Eh
10-Jan-2020	tma	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	0.126753098953; Eh
10-Jan-2020	co2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.136085957426; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Single point TS	-	VSTO-6G ZDO	-0.180405083024; Eh
10-Jan-2020	propylene_oxide	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
10-Jan-2020	tmabr	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
15-May-2020	HMo8O26	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
7-Jul-2020	I1t_b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8200935; Eh

Results 16221-16230 of 104515 (Search time: 0.011 seconds).