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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2022 | n2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -108.9596463; Eh | |||
 | 19-Oct-2022 | n2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -108.9596463; Eh | |||
 | 13-Feb-2023 | n2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -108.9596463; Eh | |||
 | 18-Oct-2022 | n2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -183.6955188; Eh | |||
 | 19-Oct-2022 | n2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -183.6955188; Eh | |||
 | 13-Feb-2023 | n2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -183.6955188; Eh | |||
 | 27-Sep-2021 | NaO2m_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 27-Sep-2021 | NaO2m_tddft | D’Amore, Lorenzo | ADF; | Single point | S12g-x PBEc | TZ2P | - | |||
 | 27-Sep-2021 | NaO2mT_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 24-Jun-2020 | Neomorphinone | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVP | -1092.2951209; Eh | |||
 | 24-Jun-2020 | Neopinone | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVP | -1169.6772056; Eh | |||
 | 18-Oct-2022 | nh3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -56.2049045; Eh | |||
 | 19-Oct-2022 | nh3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -56.2049045; Eh | |||
 | 13-Feb-2023 | nh3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -56.2049045; Eh | |||
 | 23-Jul-2021 | Nitrenoid | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RrevTPSSrevTPSS | DEF2TZVP | -2792.0176759; Eh | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI_ab_ascorbic_a+ascorbate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI_water | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement P | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - |