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Showing results 1596 to 1615 of 1685 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
25-Jun-2018	V-oxo_1e_distorted	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59944698; Eh
22-Oct-2018	V-oxo_1e_distorted_re-opt	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59945169; Eh
25-Jun-2018	V-oxo_1e_sym	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59005707; Eh
25-Jun-2018	V-oxo_2e_dist_triplet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.68408576; Eh
25-Jun-2018	V-oxo_2e_sym_singlet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4815.66573557; Eh
25-Jun-2018	V-oxo_2e_sym_triplet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.66532844; Eh
25-Jun-2018	V-oxo_fully-ox	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4815.48384800; Eh
25-Jun-2018	V-thf_singlet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4972.67104524; Eh
25-Jun-2018	V-thf_triplet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4972.72244086; Eh
13-Dec-2018	V18_10-8_OPT	Notario, Almudena	ADF; 2016	Geometry optimization	DFT	TZP	-18.76280887; Eh
13-Dec-2018	V18_12-6_OPT	Notario, Almudena	ADF; 2016	Geometry optimization	DFT	TZP	-19.08635647; Eh
13-Dec-2018	V18_16-2_OPT	Notario, Almudena	ADF; 2016	Geometry optimization	DFT	TZP	-
13-Dec-2018	V18_18-0_OPT	Notario, Almudena	ADF; 2016	Geometry optimization	DFT	TZP	-19.79511607; Eh
13-Dec-2018	V18_8-10_OPT	Notario, Almudena	ADF; 2016	Geometry optimization	DFT	TZP	-18.38877688; Eh
16-Feb-2018	VCo4_S0_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7217.44449810; Eh
16-Feb-2018	VCo4_S0_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7217.44449809; Eh
16-Feb-2018	VCo4_S1_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7216.75887995; Eh
16-Feb-2018	VCo4_S1_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7216.75887992; Eh
16-Feb-2018	VCo4_S1prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7217.23402842; Eh
16-Feb-2018	VCo4_S1prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7217.23402837; Eh

Showing results 1596 to 1615 of 1685 < previous next >