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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | H | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80262320; Eh | |||
 | 23-Jun-2021 | H2 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -1.17853938133; Eh | |||
 | 11-Nov-2022 | H2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | GENECP | -1.16711042474; Eh | |||
 | 28-Jan-2023 | H2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -1.17853930089; Eh | |||
| 23-Jun-2021 | H2_elimination_TS | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.16578890; Eh | |||
 | 20-Nov-2020 | H2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GENECP | -76.4251273544; Eh | |||
 | 18-May-2023 | H2O | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -76.4249493911; Eh | |||
 | 28-Jan-2023 | H2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -76.4197374080; Eh | |||
 | 18-May-2023 | H2O2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -151.547401610; Eh | |||
 | 18-May-2023 | H2O3 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -226.688849420; 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 | |||
 | 11-Mar-2024 | hteoa_cation | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -518.578893551; 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 | |||
 | 2-Mar-2025 | /hydrogen_generation C1 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1969.88433713; Eh | |||
 | 2-Mar-2025 | /hydrogen_generation C2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1969.86683377; Eh | |||
 | 2-Mar-2025 | /hydrogen_generation TS_C2_H2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -2496.68255949; Eh |