Search
Add filters:
Use filters to refine the search results.
Item hits:
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 | /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_II | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | -1651.0841395; Eh |
Results 51-60 of 115 (Search time: 0.002 seconds).
Discover
Subject
- 115 CO2 addition
- 115 CO2 insertion
- 115 Proton transfer
Program name
- 115 Gaussian
Calculation type