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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Apr-2022	i14-hom2a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-1562.44758978; 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	TSoxad1-CNpy-1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) GENECP	-1326.97525967; 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	i14-het	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-1384.58108708; Eh
1-Apr-2022	i6-1a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-986.512595589; Eh
1-Apr-2022	prodhom2a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-819.057386726; Eh
1-Apr-2022	i6-2a	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G(D) GENECP	-1164.37526550; Eh

Results 51-58 of 58 (Search time: 0.002 seconds).