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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2021 | Cr_41a_3_O5-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1398.22289244; Eh | |||
 | 18-Mar-2022 | PW12-2e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UwB97XD | GEN | -4166.87664205; Eh | |||
 | 20-Jan-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UB3PW91 | DEF2SVP | -1501.1359635; Eh | |||
 | 16-Jan-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UB3PW91 | DEF2SVP | -1501.1359635; Eh | |||
 | 12-Oct-2022 | /transition_states TS_G15_G9 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | RPBEPBE | DEF2SVP DEF2TZVP | -4612.67807037; Eh | |||
 | 12-Oct-2022 | /intermediates G75 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | RPBEPBE | DEF2SVP DEF2TZVP | -4612.65798546; Eh | |||
 | 12-Oct-2022 | /transition_states TS_G41_G15 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | RPBEPBE | DEF2SVP DEF2TZVP | -4612.66916564; Eh | |||
 | 12-Oct-2022 | /intermediates G15 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | RPBEPBE | DEF2SVP DEF2TZVP | -4612.68775951; Eh | |||
 | 12-Oct-2022 | /transition_states TS_G12_G9 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | RPBEPBE | DEF2SVP DEF2TZVP | -4612.68294450; Eh | |||
 | 25-Jul-2022 | /mn mn_5 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UTPSSh | DEF2SVP DEF2TZVP | -7335.8042215; Eh |
Results 1-10 of 21 (Search time: 0.001 seconds).