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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /hia Hbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -27.19716089; Eh | |||
 | 6-Apr-2023 | /hia Hbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -918.88515885; Eh | |||
 | 6-Apr-2023 | /hia Hboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -253.28127072; Eh | |||
 | 6-Apr-2023 | /hia HbOTf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2911.17416296; Eh | |||
 | 6-Apr-2023 | /hia Hbph3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -720.73472146; Eh | |||
 | 6-Apr-2023 | /hia Hbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1221.40695911; Eh | |||
 | 6-Apr-2023 | /hia hydride | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -0.64495021; Eh | |||
 | 18-Oct-2022 | hnc | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -92.8824272; Eh | |||
 | 19-Oct-2022 | hnc | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -92.8824272; Eh | |||
 | 13-Feb-2023 | hnc | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -92.8824272; Eh | |||
 | 18-Oct-2022 | hno | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -129.8065573; Eh | |||
 | 19-Oct-2022 | hno | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -129.8065573; Eh | |||
 | 13-Feb-2023 | hno | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -129.8065573; Eh | |||
 | 18-Oct-2022 | hno2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -204.6728224; Eh | |||
 | 19-Oct-2022 | hno2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -204.6728224; Eh | |||
 | 13-Feb-2023 | hno2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -204.6728224; Eh | |||
 | 18-Oct-2022 | hno3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -279.4916097; Eh | |||
 | 19-Oct-2022 | hno3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -279.4916097; Eh | |||
 | 13-Feb-2023 | hno3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -279.4916097; Eh | |||
 | 23-Apr-2022 | host_molecule_(D) | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | AUG-CC-PVDZ GEN | -1320.15124474; Eh |