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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | /Small_Molecules CF3CH2OH | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP GEN | -452.9762147; Eh | ||||
22-Nov-2022 | /Small_Molecules CF3CH2O(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP GEN | -452.469015; Eh | ||||
22-Nov-2022 | /Small_Molecules CH3CN | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -132.8224555; Eh | ||||
22-Nov-2022 | /Small_Molecules Fc | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -1651.0841395; Eh | ||||
22-Nov-2022 | /Small_Molecules Br(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP GEN | -2574.23694545; Eh | ||||
22-Nov-2022 | /Activation_of_Catalyst 1a | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -5620.9351505; Eh | ||||
22-Nov-2022 | /Small_Molecules H2O | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP GEN | -76.4668839; Eh | ||||
22-Nov-2022 | /Small_Molecules Fc(+) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP | -1650.89717823; Eh | ||||
22-Nov-2022 | /Small_Molecules CO | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP | -113.220207791; Eh | ||||
22-Nov-2022 | /Activation_of_Catalyst 2a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3046.8938079; Eh |
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- 99 CO2 insertion
- 99 Protonation