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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 11a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3235.5508216; Eh | ||||
22-Nov-2022 | /Open_system_calculations 11a(-)-open | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3142.0752722; Eh | ||||
22-Nov-2022 | /Open_system_calculations 6a(+)-open | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -2954.383223; Eh | ||||
22-Nov-2022 | /Endo_Nm 8a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.141433; Eh | ||||
22-Nov-2022 | /Endo_Nm TS-11 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.1437752; 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_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 Fc(+)_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_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_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | -2953.8945899; Eh |
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Subject
- 115 Formate rearrangement
- 115 Proton transfer
- 115 Protonation
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- 115 Gaussian
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