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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Oct-2022 | h2co3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -263.6961098; Eh | |||
![]() | 19-Oct-2022 | h2co3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -263.6961098; Eh | |||
![]() | 13-Feb-2023 | h2co3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -263.6961098; Eh | |||
![]() | 18-Oct-2022 | h2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.0407617; Eh | |||
![]() | 19-Oct-2022 | h2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.0407617; Eh | |||
![]() | 13-Feb-2023 | h2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.0407617; Eh | |||
![]() | 20-Sep-2021 | H2O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -151.574618887; Eh | |||
![]() | 18-Oct-2022 | h2o2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -150.7994411; Eh | |||
![]() | 19-Oct-2022 | h2o2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -150.7994411; Eh | |||
![]() | 13-Feb-2023 | h2o2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -150.7994411; Eh | |||
![]() | 19-Oct-2022 | h3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -3.2566655; Eh | |||
![]() | 18-Oct-2022 | h3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -3.2566655; Eh | |||
![]() | 13-Feb-2023 | h3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -3.2566655; Eh | |||
![]() | 19-Oct-2022 | h3bo3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -251.2274062; Eh | |||
![]() | 13-Feb-2023 | h3bo3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -251.2274062; Eh | |||
![]() | 19-Oct-2022 | h4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -4.3401455; Eh | |||
![]() | 18-Oct-2022 | h4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -4.3401455; Eh | |||
![]() | 13-Feb-2023 | h4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -4.3401455; Eh | |||
![]() | 19-Oct-2022 | h5 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -5.4236233; Eh | |||
![]() | 18-Oct-2022 | h5 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -5.4236233; Eh |