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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2020 | 1a | Deng, Chao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | 6-31G** 6-31G* GEN | -784.028444291; Eh | |||
 | 10-Nov-2022 | 1A | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1353.64779350; Eh | |||
 | 2-Aug-2021 | 1a | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -7.77615257; Eh | |||
 | 9-Jan-2021 | 1a | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 16-Aug-2022 | 1a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 17-Jun-2022 | 1a | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -673.300930621; Eh | |||
 | 18-Apr-2024 | 1a | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06 | DEF2SVPP | -3130.2531008; Eh | |||
 | 18-Apr-2024 | 1a- | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM06 | DEF2SVPP | -3129.7387816; Eh | |||
 | 9-Jan-2021 | 1a-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 9-Jan-2021 | 1a-gas | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 4-Oct-2021 | 1a_ACN_none | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 2-Aug-2021 | 1a_aq | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -8.01945951; Eh | |||
 | 2-Aug-2021 | 1a_aq_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -40.13988826; Eh | |||
 | 2-Aug-2021 | 1a_aq_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 2-Aug-2021 | 1a_aq_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 2-Aug-2021 | 1a_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -39.86016890; Eh | |||
 | 2-Aug-2021 | 1a_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 17-Sep-2018 | 1a_Cl_fcO_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.35455215; eV | |||
 | 17-Sep-2018 | 1a_Cl_fcO_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.27033237; eV | |||
 | 17-Sep-2018 | 1a_Cl_fcO_ethane_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1254.56262318; eV |