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Showing results 44305 to 44324 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S4 S4	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1007.19988665; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S4 S4_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1007.4323996; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S5 S5	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1727.77865837; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S5 S5_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1728.1253832; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S6 S6	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-879.979348908; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S6 S6_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-880.0937415; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S7 S7	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-531.251341161; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S7 S7_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-531.3674766; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S8 S8	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-778.148951604; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S8 S8_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-778.3152518; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S9 S9	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1688.47646000; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S9 S9_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1688.8153208; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Br_Cpstar_II_III TS_Br_Cpstar_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1216.32124713; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Br_Cpstar_II_III TS_Br_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1216.5908254; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Br_Cpstar_II_III/NBO TS_Br_Cpstar_II_III_nbo	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1216.3212471; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1540.69260690; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1541.0697135; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III/NBO TS_CF3_Cpstar_II_III_nbo	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1540.6926069; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Cl_Cpstar_II_III TS_Cl_Cpstar_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1663.32180154; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Cl_Cpstar_II_III TS_Cl_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1663.6221107; Eh

Showing results 44305 to 44324 of 63196 < previous next >