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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | dlpnoSP_I5 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1055.87058395; Eh | |||
 | 4-Sep-2023 | dlpnoSP_Q1 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.96530226; Eh | |||
 | 4-Sep-2023 | dlpnoSP_Q4 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.97159119; Eh | |||
 | 4-Sep-2023 | dlpnoSP_Q7 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.96441233; Eh | |||
 | 4-Sep-2023 | dlpnoSP_TSH1-2 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.92850271; Eh | |||
 | 4-Sep-2023 | dlpnoSP_TSH1-4 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.94423648; Eh | |||
 | 4-Sep-2023 | dlpnoSP_TSI1-5 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1055.84677018; Eh | |||
 | 4-Sep-2023 | dlpnoSP_TSI4-5 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1055.86877325; Eh | |||
 | 4-Sep-2023 | dlpnoSP_TSQ1-7 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.94931712; Eh | |||
 | 4-Sep-2023 | dlpnoSP_TSQ4-7 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.94202194; Eh | |||
 | 1-Apr-2022 | dmbpy | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -574.041208723; Eh | |||
 | 8-Jun-2020 | /DMC_dissociation DMC_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1248.42314084; eV | |||
 | 8-Jun-2020 | /DMC_dissociation DMC_dissociated | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1248.48473249; eV | |||
 | 8-Jun-2020 | /DMC_dissociation TS | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1248.20468769; eV | |||
 | 17-Apr-2019 | /DMC_selective_dissociation Adsorbed_DMC_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -1609.18869939; eV | |||
 | 17-Apr-2019 | /DMC_selective_dissociation Adsorbed_DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -797.45721170; eV | |||
 | 17-Apr-2019 | /DMC_selective_dissociation Adsorbed_DMC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1245.06489668; eV | |||
 | 17-Apr-2019 | /DMC_selective_dissociation Dissociated_DMC_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -1610.17473549; eV | |||
 | 17-Apr-2019 | /DMC_selective_dissociation Dissociated_DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -798.04780765; eV | |||
 | 17-Apr-2019 | /DMC_selective_dissociation Dissociated_DMC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1245.15881721; eV |