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Showing results 524 to 543 of 819 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
23-Jun-2021	PhNNPh-cis	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-572.760354164; Eh
17-Oct-2017	pom1_1	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.10527399; Eh
17-Oct-2017	pom1_2	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.17149045; Eh
17-Oct-2017	pom1_3	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.19262679; Eh
17-Oct-2017	pom1_4	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14050323; Eh
17-Oct-2017	pom1_5	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.13259707; Eh
17-Oct-2017	pom1_6	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14871761; Eh
17-Oct-2017	pom2_1	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14738637; Eh
17-Oct-2017	pom2_2	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14416347; Eh
17-Oct-2017	pom2_3	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14416347; Eh
17-Oct-2017	pom2_4	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14558778; Eh
17-Oct-2017	pom2_5	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.15534709; Eh
17-Oct-2017	pom2_6	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.13415150; Eh
18-Jul-2021	Product_2a_	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-32.58431538; Eh
18-Jul-2021	Product_5	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-32.57320374; Eh

Showing results 524 to 543 of 819 < previous next >