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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /Acetonitrile Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.504301737; Eh | |||
 | 18-Feb-2021 | /Acetonitrile Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.404384880; Eh | |||
 | 18-Feb-2021 | /Acetonitrile tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.679036450; Eh | |||
 | 18-Feb-2021 | /Acetonitrile TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.516464331; Eh | |||
 | 18-Feb-2021 | /Acetonitrile TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.361316149; Eh | |||
 | 18-Feb-2021 | /Acetonitrile TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.495515756; Eh | |||
 | 4-Dec-2019 | Acetophenone | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -384.746857379; Eh | |||
 | 18-Sep-2019 | acetylene | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -22.94661632; eV | |||
 | 26-Mar-2018 | acid | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -96.61084174; eV | |||
 | 2-May-2019 | acid | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -420.822148679; Eh | |||
 | 2-May-2019 | acid_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM06 | - | -420.5522016; Eh | |||
 | 19-May-2020 | AcIm | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -378.857579692; Eh | |||
 | 27-Jun-2022 | aco | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -228.7083556; Eh | |||
 | 27-Jun-2022 | acoh | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -229.1905467; Eh | |||
 | 30-Mar-2023 | AcOH | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -229.084611091; Eh | |||
 | 22-Jun-2018 | /Acrolein_1Propenol 1propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.82329330; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol 1propenolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.98322866; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol Acrolein | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.32725131; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol TS_1propenol_1propenolH | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1132.46846598; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol TS_Acrolein_1Propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1131.40510419; eV |