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Showing results 1 to 20 of 77 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Apr-2022	1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-243.036086302; Eh
1-Apr-2022	2a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-420.905808109; Eh
1-Apr-2022	CNpy	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-340.533934275; Eh
1-Apr-2022	dmbpy	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-574.041208723; Eh
1-Apr-2022	I	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-11.5715753029; Eh
1-Apr-2022	i0	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1317.47897055; Eh
1-Apr-2022	i0-a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-743.357961938; Eh
1-Apr-2022	i0-b	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-850.410928952; Eh
1-Apr-2022	i0-c	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1424.50766736; Eh
1-Apr-2022	i0-d	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1531.53683701; Eh
1-Apr-2022	i1-oss	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1083.95364733; Eh
1-Apr-2022	i10	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-754.874712615; Eh
1-Apr-2022	i11	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-743.267837955; Eh
1-Apr-2022	i12	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1083.85405820; Eh
1-Apr-2022	i13-het	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1725.12428474; Eh
1-Apr-2022	i13-hom1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1547.25973347; Eh
1-Apr-2022	i13-hom2a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-1902.99151145; Eh
1-Apr-2022	i14-het	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-1384.58108708; Eh
1-Apr-2022	i14-hom1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-1206.71674640; Eh
1-Apr-2022	i14-hom2a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-1562.44758978; Eh

Showing results 1 to 20 of 77 next >