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Showing results 1640 to 1659 of 63313 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Apr-2023	35_TS34ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-6284.73313747; Eh
25-Dec-2023	36-TS12_1Ph_proAz-C2-ROT-TS-bk	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.86089048; Eh
28-Apr-2023	36_Int4ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.73605515; Eh
25-Dec-2023	37-TS12_1Ph_proAz-C2-ROT-TS	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Structure	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.85377162; Eh
28-Apr-2023	37_Int1_kO_Ni	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3200.69671624; Eh
25-Dec-2023	38-TS12_1Ph_proAz-C2-ROT-TS-fw	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.88504941; Eh
28-Apr-2023	38_Int1_kOi_Ni	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3200.69207905; Eh
25-Dec-2023	39-MECP_Az-1Ph-2C-triplet-bk	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.88523969; Eh
28-Apr-2023	39_Int1_A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3084.09023849; Eh
15-Oct-2018	3_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.24805681; Eh
15-Oct-2018	3_2-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1362.02130952; Eh
15-Oct-2018	3_2-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1361.82385699; Eh
15-Oct-2018	3_2_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.26927250; Eh
15-Oct-2018	3_4	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.25083205; Eh
15-Oct-2018	3_4-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1362.00502792; Eh
15-Oct-2018	3_4-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1361.80941188; Eh
15-Oct-2018	3_4_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.26094494; Eh
15-Oct-2018	3_6	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.26046517; Eh
15-Oct-2018	3_6-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1362.01882638; Eh
15-Oct-2018	3_6-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1361.82207226; Eh

Showing results 1640 to 1659 of 63313 < previous next >