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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | /Endo_Nm TS-34 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP | -3874.66819543; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc_b3lyp_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP DEF2TZVP/GEN | -1651.0227556; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc_b3lyp_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP DEF2TZVP | -1651.0227555; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc_tpss_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RTPSSTPSS | DEF2SVP DEF2TZVP/GEN | -1652.0793832; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc_tpss_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSTPSS | DEF2TZVP | -1651.1692858; Eh | ||||
22-Nov-2022 | /Open_system_calculations 5a-open | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3142.5987336; Eh | ||||
22-Nov-2022 | /Endo_Nm TS-1 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3688.5515132; Eh | ||||
22-Nov-2022 | /Endo_Nm 9a(+)-Nm | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.525636; Eh | ||||
22-Nov-2022 | /Endo_Nm TS-2 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.3494189; Eh | ||||
22-Nov-2022 | /Endo_Nm 8a | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.0546123; Eh |
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Subject
- 115 CO2 addition
- 115 CO2 insertion
- 115 Proton transfer
Program name
- 115 Gaussian
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