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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-May-2024	/Cu/BS1/NHC B0	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3378.56790883; Eh
9-May-2024	/Cu/BS1/NHC B1	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3073.72312544; Eh
9-May-2024	/Cu/BS1/NHC B2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-986.374650755; Eh
9-May-2024	/Cu/BS1/NHC B3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-733.883952652; Eh
9-May-2024	/Cu/BS1/NHC B4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3536.96320304; Eh
9-May-2024	/Cu/BS1/NHC B5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3537.06467859; Eh
9-May-2024	/Cu/BS1/NHC OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3536.91290000; Eh
9-May-2024	/Cu/BS1/NHC TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-986.347284631; Eh
9-May-2024	/Cu/BS1/NHC_CF3 B0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4569.41801781; Eh
9-May-2024	/Cu/BS1/NHC_CF3 B1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3669.14065585; Eh
9-May-2024	/Cu/BS1/NHC_CF3 B2	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1581.79881967; Eh
9-May-2024	/Cu/BS1/NHC_CF3 B3	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1329.30540215; Eh
9-May-2024	/Cu/BS1/NHC_CF3 B4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4132.38713511; Eh
9-May-2024	/Cu/BS1/NHC_CF3 B5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4132.48273509; Eh
9-May-2024	/Cu/BS1/NHC_CF3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-4132.33828903; Eh
9-May-2024	/Cu/BS1/NHC_CF3 TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1581.77033218; Eh
9-May-2024	/Cu/BS1/PCF3_3 B0	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-5477.30318622; Eh
9-May-2024	/Cu/BS1/PCF3_3 B1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4123.06984339; Eh
9-May-2024	/Cu/BS1/PCF3_3 B2	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2035.73001667; Eh
9-May-2024	/Cu/BS1/PCF3_3 B3	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1783.23867844; Eh

Showing results 1 to 20 of 226 next >