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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2022 | hexanoic-MnIII_S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2600407; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIII_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2923937; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIII_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.278459; Eh | |||
 | 19-Oct-2022 | PMI2-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -465.3031107; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIV_oxyl_S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2726177; Eh | |||
 | 19-Oct-2022 | PMI2-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -374.5699789; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIV_oxyl_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2936001; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-beta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2464312; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIV_oxyl_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2745739; Eh | |||
 | 28-Jul-2022 | dmbutanoic_III-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2993547; Eh |
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- 345 RHF
- 63 UB3LYP
- 24 RB3LYP
- 14 UM06L
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP
- 3 UHF