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
15-May-2020	H3O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
10-Jan-2020	HC_OCO2_n2_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.285967301769; Eh
10-Jan-2020	PCa_TMA_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.288804162411; Eh
10-Jan-2020	Reac_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.236977215256; Eh
10-Jan-2020	TS2_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.260005604623; Eh
10-Jan-2020	TS1_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.229210433046; Eh
27-Jun-2023	E-B1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2015.92439017; Eh
15-May-2020	H2Mo7O23	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	HMo7O24	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	Mo7O24	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-

Results 16211-16220 of 104515 (Search time: 0.011 seconds).