Browsing by Author Masip, Albert
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2023 | Benzylaminium | Masip, Albert | ADF; 2019; 306 | Geometry optimization | BP86 | TZ2P | -3.78038169; Eh | |||
 | 29-Sep-2020 | DSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_DMF | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 27-Jul-2025 | Excited-State | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UPBEPBE | DEF2SVP GEN | -9128.39342238; Eh | |||
| 27-Jul-2025 | Ground-State | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UPBEPBE | DEF2SVP GEN | -9128.4946798; Eh | |||
 | 22-Feb-2023 | H2PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -24.67639148; Eh | |||
 | 9-Jun-2025 | h2vo4 | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -373.750806988; Eh | |||
 | 22-Feb-2023 | H3PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -25.38089820; Eh | |||
 | 22-Feb-2023 | H4PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -26.08353246; Eh | |||
 | 22-Feb-2023 | HPV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -23.96123699; Eh | |||
 | 9-Jun-2025 | hv2o7 | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -670.576709018; Eh | |||
 | 29-Sep-2020 | KSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
 | 29-Sep-2020 | KSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
 | 9-Jun-2025 | me2ampyh | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -382.775261968; Eh | |||
 | 9-Jun-2025 | meim | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -266.019549923; Eh | |||
| 27-Jul-2025 | Monomer | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RZINDO; CIS | VSTO-6G STO-3G | -336.266896; Eh | |||
| 27-Jul-2025 | Nonamer | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RZINDO; CIS | VSTO-6G STO-3G | -3026.1708299; Eh | |||
 | 22-Feb-2023 | PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -23.23927949; Eh | |||
 | 22-Feb-2023 | PV14_(freq) | Masip, Albert | ADF; 2019; 306 | Frequencies | PBE0 == Not Default == | TZ2P | - |