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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 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 | -3046.6631644; 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 | |||
 | 22-Nov-2022 | /Activation_of_Catalyst 1a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -5621.0277082; Eh | |||
 | 22-Nov-2022 | /Activation_of_Catalyst 2a | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3046.7885962; 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 | /Exo TS-29 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3689.0194788; Eh | |||
 | 22-Nov-2022 | /Activation_of_Catalyst 2a(+)-MeCN | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3179.5108777; Eh |
Results 2101-2110 of 2164 (Search time: 0.003 seconds).