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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 10a | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.0487743; 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 | /Exo TS-32 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3877.6876859; Eh | ||||
22-Nov-2022 | /Exo 4a(ex)(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.4775303; Eh | ||||
22-Nov-2022 | /Exo 8a(ex)(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.1523719; Eh | ||||
22-Nov-2022 | /Exo 5a(ex)(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3236.1772578; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc(+)_b3lyp_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP DEF2TZVP/GEN | -1650.8620472; Eh | ||||
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 | /Endo_Ns TS-16 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3688.5493688; Eh | ||||
22-Nov-2022 | /Endo_Ns TS-21 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.8309501; Eh |
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Subject
- 104 CO2 addition
- 104 CO2 insertion
- 104 Formate rearrangement
- 104 Proton transfer