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Showing results 828 to 847 of 1445 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2020	O2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GENECP	-150.316691773; Eh
18-May-2023	O2	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-150.316689250; Eh
28-Jan-2023	O2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P)	-150.320040194; Eh
18-May-2023	OH_radical	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-75.7313803648; Eh
10-Mar-2021	/PALLADIUM 1apin-Pd	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1994.81814577; Eh
10-Mar-2021	/PALLADIUM 2a2pin-Pd	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2405.42405438; Eh
10-Mar-2021	/PALLADIUM 33pin-Pd	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2816.01592941; Eh
10-Mar-2021	/PALLADIUM/TS 1apin-Pd-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1407.96286464; Eh
10-Mar-2021	/PALLADIUM/TS 2a2pin-Pd-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1818.54923380; Eh
10-Mar-2021	/PALLADIUM/TS 33pin-Pd-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2229.15070393; Eh
16-Feb-2018	PCo4_S0_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7087.46610517; Eh
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

Showing results 828 to 847 of 1445 < previous next >