ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
2
3
4
5
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2018	Compound3	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-6168.37906586; Eh
	16-Feb-2018	Compound5	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	-	-6092.77329781; Eh
	16-Feb-2018	Compound4apostrophe	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-6168.81239968; Eh
	16-Feb-2018	Compound2	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-5979.79875883; 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	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	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	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	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_S1_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.79384448; Eh

Results 11-20 of 42 (Search time: 0.0 seconds).