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Showing results 21 to 40 of 47 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Jun-2023	/HFIP_FES/C2_AuClIPr_HFIP AuClIPr_2HFIP_sp_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-3333.8458709; Eh
9-Jun-2023	/HFIP_FES/C_AuClIPr_HFIP AuClIPr_HFIP_opt+freq_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-2543.51078004; Eh
9-Jun-2023	/HFIP_FES/C_AuClIPr_HFIP AuClIPr_HFIP_sp_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-2544.3218745; Eh
9-Jun-2023	/HFIP_FES/Cl Cl_opt+freq_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-460.226252858; Eh
9-Jun-2023	/HFIP_FES/Cl Cl_sp_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-460.285485806; Eh
9-Jun-2023	/HFIP_FES/D_AuHFIPIPr+Cl AuHFIPIP+Cl_opt+freq_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-2543.48674823; Eh
9-Jun-2023	/HFIP_FES/D_AuHFIPIPr+Cl AuHFIPIP+Cl_sp_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-2544.2960182; Eh
9-Jun-2023	/HFIP_FES/E_AuClIPrHFIP+propyne AuClIPrHFIP+propyne_opt+freq_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-2660.02643976; Eh
9-Jun-2023	/HFIP_FES/E_AuClIPrHFIP+propyne AuClIPrHFIP+propyne_sp_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-2660.8795248; Eh
9-Jun-2023	/HFIP_FES/F_AuIPrpropyne+ClHFIP AuIPrpropyne+ClHFIP_opt+freq_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-2660.01808111; Eh
9-Jun-2023	/HFIP_FES/F_AuIPrpropyne+ClHFIP AuIPrpropyne+ClHFIP_sp_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-2660.8693466; Eh
9-Jun-2023	/HFIP_FES/G_AuIPrpropyne AuIPrpropyne_opt+freq_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-1410.58563131; Eh
9-Jun-2023	/HFIP_FES/G_AuIPrpropyne AuIPrpropyne_sp_hfip	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-1411.0366815; Eh
9-Jun-2023	/HFIP_FES/HFIP hfip2_opt+freq	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-1578.33778431; Eh
9-Jun-2023	/HFIP_FES/HFIP hfip2_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-1579.0209923; Eh
9-Jun-2023	/HFIP_FES/HFIP hfip3_opt+freq	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-2367.51409698; Eh
9-Jun-2023	/HFIP_FES/HFIP hfip3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-2368.5392134; Eh
9-Jun-2023	/HFIP_FES/HFIP hfip_opt+freq	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-789.162131178; Eh
9-Jun-2023	/HFIP_FES/HFIP hfip_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-789.5039685; Eh
9-Jun-2023	/HFIP_FES/propyne propyne_opt+freq	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-116.501167506; Eh

Showing results 21 to 40 of 47 < previous next >