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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_Ns TS-19 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3689.0387836; Eh | ||||
22-Nov-2022 | /Endo_Ns TS-17 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.3387855; Eh | ||||
22-Nov-2022 | /Endo_Ns 6a(+)-Ns | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.8559042; 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 | /Endo_Nm TS-35 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.6096073; 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 9a-Nm | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.6192168; Eh | ||||
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 |
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Subject
- 104 CO2 addition
- 104 Proton transfer
- 104 Protonation
Program name
- 104 Gaussian