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-Jul-2017 | /L-N2Me2/STEP_5 Freq_step5i_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
30-Oct-2017 | M1_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3892.11734351; Eh | ||||
30-Oct-2017 | M0_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -2862.45069923; Eh | ||||
9-Sep-2016 | Acetic_acid | Phung, Quan | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4_TS45 Freq_TS45e_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_3_TS34 Freq_TS34_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
31-Jan-2019 | /OPBE tz2p_Fe_IInc2co_5 | Swart, Marcel | ADF; 2009; 01 | Single point | DFT | TZ2P | -55.02013031; eV | ||||
9-Sep-2016 | Acrolein | Phung, Quan | TURBOMOLE; 6.4 | Single point Excited state | DFT | def2-TZVP | -191.8830116755; Eh | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 Freq_step4_M02_S12g | Angelone, Davide | ADF; 2014 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | Freq+Energy_O2(triplet)-reactant_S12g | Angelone, Davide | ADF; 2016 | Single point Minimum Quild | DFT | TZ2P | - |
Results 1-10 of 509 (Search time: 0.001 seconds).