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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Oct-2018 | b1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203456.425546; eV | |||
 | 30-Oct-2018 | b1_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -204324.236762; eV | |||
 | 30-Oct-2018 | b1nO1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203421.468372; eV | |||
 | 30-Oct-2018 | b1nOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203457.720578; eV | |||
 | 30-Oct-2018 | b1nOOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -204325.449562; eV | |||
 | 26-Mar-2018 | B2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -711.44619555; eV | |||
 | 4-Sep-2023 | B2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -869.593771059; Eh | |||
 | 7-Mar-2024 | B2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.65775230; Eh | |||
 | 29-Oct-2019 | b2_alk | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -3037.87821618; Eh | |||
 | 29-Oct-2019 | b2_hemicarb | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -3226.45986737; Eh | |||
| 26-Mar-2024 | B2a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.14044642; Eh | |||
| 7-Mar-2024 | B2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.63523048; Eh | |||
| 26-Mar-2024 | B2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1830.56164587; Eh | |||
| 21-Jun-2019 | /B2O4(C2H4)2 Adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -812.003622612; Eh | |||
| 21-Jun-2019 | /B2O4(C2H4)2 After_TS2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1827.40096556; Eh | |||
| 21-Jun-2019 | /B2O4(C2H4)2 B2pin2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -508.161166289; Eh | |||
| 21-Jun-2019 | /B2O4(C2H4)2 Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -631.524752920; Eh | |||
| 21-Jun-2019 | /B2O4(C2H4)2 Cs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ | -19.7987647362; Eh | |||
| 21-Jun-2019 | /B2O4(C2H4)2 Cs2CO3 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -303.749524729; Eh | |||
| 21-Jun-2019 | /B2O4(C2H4)2 CsBCO3 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -537.976513351; Eh |