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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-2023 | NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -292.436234429; Eh | ||||
27-Feb-2024 | NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -292.436234429; Eh | ||||
27-Feb-2024 | NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -292.436234429; 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 | ||||
10-Apr-2024 | /NNLA_PES ltang_es_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5142.01070964; Eh | ||||
10-Apr-2024 | /NNLA_PES ltang_es_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.34955252; Eh |