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Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2023 | TSB4B5 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81095975; Eh | |||
| 18-Oct-2023 | 2a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1159.73333889; Eh | |||
 | 13-Sep-2019 | Calix5OMe_perylene | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | - | - | |||
 | 13-Sep-2019 | Calix5OMe_coronene | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | - | - | |||
 | 13-Sep-2019 | Calix5OMe | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
 | 28-Apr-2023 | Ru(III)OCl(MeTPEN) | Ahsan, Faiza | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 28-Apr-2023 | Ru(III)OCl(BnTPEN) | Ahsan, Faiza | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 28-Apr-2023 | Ru(V)=O(MeTPEN) | Ahsan, Faiza | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 28-Apr-2023 | Ru(V)=O(BnTPEN) | Ahsan, Faiza | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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Date issued
- 12 2023