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Showing results 7162 to 7181 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Sep-2022	/C6F5_Bpin/mMe_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2064.0914247; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI Cu_Phen_C6F5_pCF3PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2077.06906841; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI Cu_Phen_C6F5_pCF3PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2076.99251389; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-2076.94973387; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI pCF3Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1296.48614875; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI/large_basis_sets Cu_Phen_C6F5_pCF3PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2362.0186693; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI/large_basis_sets Cu_Phen_C6F5_pCF3PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2361.9511908; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2361.9167901; Eh
23-Sep-2022	/C6F5_Bpin/pCF3_PhI/large_basis_sets pCF3Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1296.9078809; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI Cu_Phen_C6F5_pFPhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1839.17927407; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI Cu_Phen_pFPhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1839.26278292; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1839.14188957; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI pFPh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1058.68085758; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI/large_basis_sets Cu_Phen_C6F5_pFPhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2124.0611557; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI/large_basis_sets Cu_Phen_pFPhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2124.1336805; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2124.0287417; Eh
23-Sep-2022	/C6F5_Bpin/pF_PhI/large_basis_sets pFPh-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1059.0234972; Eh
4-Jan-2023	/C6F5_Bpin/PhI Cu_C6F5_cation	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GEN*	-1496.69459662; Eh
23-Sep-2022	/C6F5_Bpin/PhI Cu_Phen_C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1496.85187782; Eh
4-Jan-2023	/C6F5_Bpin/PhI Cu_Phen_C6F5_Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1739.93500171; Eh

Showing results 7162 to 7181 of 63063 < previous next >