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_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 | ||||
19-Feb-2018 | /nonenzymatic_rearrangement TS-1_water | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
9-Sep-2016 | quan1 | Gaggioli, Carlo Alberto | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -499.814153210; Eh | ||||
9-Sep-2016 | Acrolein | Phung, Quan | TURBOMOLE; 6.4 | Single point Excited state | DFT | def2-TZVP | -191.8830116755; Eh | ||||
6-Nov-2017 | 3bis_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
6-Nov-2017 | TS39_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
30-Oct-2017 | M0 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
30-Oct-2017 | 11_Ni_update | Borowski, Tomasz | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | -2796.45501746; Eh | ||||
19-Feb-2018 | /nonenzymatic_rearrangement TS-2_ab_ascorbic_a+ascorbate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - |
Results 11-20 of 4907 (Search time: 0.0 seconds).
Discover
Subject
Date issued
- 12 2023