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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Nov-2022	/Activation_of_Catalyst 1a	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-5620.9351505; Eh
22-Nov-2022	/Activation_of_Catalyst 1a(-)	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-5621.0277082; Eh
22-Nov-2022	/Activation_of_Catalyst 2a	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-3046.7885962; Eh
22-Nov-2022	/Activation_of_Catalyst 2a(+)	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-3046.6631644; Eh
22-Nov-2022	/Activation_of_Catalyst 2a(+)-MeCN	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-3179.5108777; Eh
22-Nov-2022	/Activation_of_Catalyst 2a(-)	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-3046.8938079; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a(-)_open_b3lyp_I	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3LYP	DEF2SVP DEF2TZVP/GEN	-2953.8792277; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a(-)_open_b3lyp_II	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	DEF2TZVP	-2953.8792277; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a(-)_open_tpss_I	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSTPSS	DEF2SVP DEF2TZVP/GEN	-2955.213936; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a(-)_open_tpss_II	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSTPSS	DEF2TZVP	-2954.2403492; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a(-)_open_tpssh_I	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-2953.987258; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a(-)_open_tpssh_II	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSh	DEF2TZVP	-2953.987258; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a_open_b3lyp_I	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	DEF2SVP DEF2TZVP/GEN	-2953.7872478; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a_open_b3lyp_II	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2TZVP	-2953.7872478; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a_open_tpss_I	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RTPSSTPSS	DEF2SVP DEF2TZVP/GEN	-2955.1206802; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a_open_tpss_II	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RTPSSTPSS	DEF2TZVP	-2954.1462372; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a_open_tpssh_I	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UTPSSh	DEF2SVP DEF2TZVP/GEN	-2953.8948011; Eh
22-Nov-2022	/Benchmarking_for_Open_System 4a_open_tpssh_II	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UTPSSh	DEF2TZVP	-2953.8945899; Eh
22-Nov-2022	/Benchmarking_for_Open_System Fc(+)_b3lyp_I	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3LYP	DEF2SVP DEF2TZVP/GEN	-1650.8620472; Eh
22-Nov-2022	/Benchmarking_for_Open_System Fc(+)_b3lyp_II	Luthra, Mahika	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2TZVP	-2953.7872478; Eh

Showing results 1 to 20 of 115 next >