Browsing by Subject Formate rearrangement
Showing results 21 to 40 of 115
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Nov-2022 | /Benchmarking_for_Open_System Fc(+)_tpss_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSTPSS | DEF2SVP DEF2TZVP/GEN | -1651.914423; Eh | |||
 | 22-Nov-2022 | /Benchmarking_for_Open_System Fc(+)_tpss_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSTPSS | DEF2TZVP | -1651.0031583; Eh | |||
 | 22-Nov-2022 | /Benchmarking_for_Open_System Fc(+)_tpssh_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP | -1650.89717823; Eh | |||
 | 22-Nov-2022 | /Benchmarking_for_Open_System Fc(+)_tpssh_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | -1650.8971782; 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 | /Benchmarking_for_Open_System Fc_tpssh_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -1651.0841395; Eh | |||
 | 22-Nov-2022 | /Benchmarking_for_Open_System Fc_tpssh_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | -1651.0841395; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 10a | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.0487743; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 10a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.1503457; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 11a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3235.5508216; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 3a-Nm | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.3736053; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 4a | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.3852636; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 4a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.4754135; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 5a | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.0803095; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 5a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.1746699; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 6a(+)-Nm | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.8629132; Eh | |||
 | 22-Nov-2022 | /Endo_Nm 6a-Nm | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.9558087; Eh |