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Showing results 7202 to 7221 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Sep-2022	/C6F5_Bpin/PhI/large_basis_sets TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1851.2667528; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI Cu_Phen_C6F5_pMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1779.24845332; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI Cu_Phen_pMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1779.35094147; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1779.23116906; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI pMePh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-998.769148236; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets Cu_Phen_C6F5_pMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.1275086; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pMePhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.1954773; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.0909733; Eh
23-Sep-2022	/C6F5_Bpin/pMe_PhI/large_basis_sets pMePh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-999.0855632; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI Cu_phen_C6F5_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1873.93042892; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI Cu_Phen_pNMe2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1874.00945625; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1873.88975551; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI pNMe2Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1093.42674497; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI/large_basis_sets Cu_phen_C6F5_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2158.8126462; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNMe2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2158.8825299; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2158.7745275; Eh
23-Sep-2022	/C6F5_Bpin/pNMe2_PhI/large_basis_sets pNMe2Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1093.7717945; Eh
23-Sep-2022	/C6F5_Bpin/pNO2_PhI Cu_Phen_C6F5_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1944.45464308; Eh
23-Sep-2022	/C6F5_Bpin/pNO2_PhI Cu_Phen_pNO2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1944.53434102; Eh
23-Sep-2022	/C6F5_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1944.41790659; Eh

Showing results 7202 to 7221 of 63063 < previous next >