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Showing results 705 to 724 of 738 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
16-Feb-2018	VCo4_S2_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7216.08430553; Eh
16-Feb-2018	VCo4_S2_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7216.08430785; Eh
16-Feb-2018	VCo4_S3_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7291.89649374; Eh
16-Feb-2018	VCo4_S3_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7291.89649367; Eh
16-Feb-2018	VCo4_S3prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7292.52608941; Eh
16-Feb-2018	VCo4_S3prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7292.52609075; Eh
16-Feb-2018	VCo4_S4_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7291.27296114; Eh
16-Feb-2018	VCo4_S4_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7291.27296159; Eh
16-Feb-2018	VCo4_TS_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7292.49247858; Eh
16-Feb-2018	VCo4_TS_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7292.49247852; Eh

Showing results 705 to 724 of 738 < previous next >