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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | /Open_system_calculations TS-37 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3595.5576784; Eh | ||||
22-Nov-2022 | /Endo_Nm TS-10 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.509125; 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_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_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_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | -2953.987258; Eh | ||||
22-Nov-2022 | /Open_system_calculations TS-38 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3142.5667632; Eh | ||||
22-Nov-2022 | /Open_system_calculations 4a-open | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -2953.8948011; Eh | ||||
22-Nov-2022 | /Open_system_calculations TS-36 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3142.0748051; Eh | ||||
22-Nov-2022 | /Endo_Nm TS-9 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3877.7037754; Eh |
Results 91-100 of 115 (Search time: 0.002 seconds).