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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | 13b_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -836.71574496; Eh | |||
 | 4-Jun-2018 | 13DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1856.40547773; Eh | |||
 | 10-Nov-2023 | 13DNG_neut_C00_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -754.16782487; Eh | |||
 | 10-Nov-2023 | 13DNG_neut_C01_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -754.16786071; Eh | |||
 | 10-Nov-2023 | 13DNG_neut_C02_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -754.16783931; Eh | |||
 | 10-Nov-2023 | 13DNG_neut_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -754.16794892; Eh | |||
 | 10-Nov-2023 | 13DNG_neut_C04_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -754.16665707; Eh | |||
 | 10-Nov-2023 | 13DNG_NO3_C00_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.73986936; Eh | |||
 | 10-Nov-2023 | 13DNG_NO3_C01_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.74072647; Eh | |||
 | 10-Nov-2023 | 13DNG_NO3_C02_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.74279874; Eh | |||
 | 10-Nov-2023 | 13DNG_NO3_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1034.74060049; Eh | |||
 | 10-Nov-2023 | 13DNG_NO3_C04_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.74135413; Eh | |||
 | 4-Jun-2018 | 13F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2008.74394803; Eh | |||
 | 15-Jun-2021 | 14 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 7-Dec-2021 | 14 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 27-Jul-2023 | 14_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -154.826223241; Eh | |||
 | 28-Jul-2023 | 14_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -154.826223241; Eh | |||
 | 27-Jul-2023 | 14_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -155.243369118; Eh | |||
 | 28-Jul-2023 | 14_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -155.243369118; Eh | |||
 | 4-Jun-2018 | 14DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1855.23767832; Eh |