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Browsing by Author Poblet, Josep M.

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Showing results 21 to 40 of 51 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Feb-2018	PCo4_S0_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7087.46610518; Eh
16-Feb-2018	PCo4_S1_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.79384448; Eh
16-Feb-2018	PCo4_S1_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.79384448; Eh
16-Feb-2018	PCo4_S1prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7087.26848756; Eh
16-Feb-2018	PCo4_S1prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7087.26843352; Eh
16-Feb-2018	PCo4_S2_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.12012813; Eh
16-Feb-2018	PCo4_S2_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.12012813; Eh
16-Feb-2018	PCo4_S2prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7086.53814541; Eh
16-Feb-2018	PCo4_S2prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.53814518; Eh
16-Feb-2018	PCo4_S3prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7162.55430246; Eh
16-Feb-2018	PCo4_S3prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7162.55430240; Eh
16-Feb-2018	PCo4_S4_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7161.30688443; Eh
16-Feb-2018	PCo4_S4_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7161.30688443; Eh
16-Feb-2018	PCo4_TS_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7162.52404161; Eh
16-Feb-2018	PCo4_TS_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7162.52404785; 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

Showing results 21 to 40 of 51 < previous next >