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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2022 | adduct_HCOOH-TEOA | Solé-Daura, Albert | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -707.646932341; Eh | ||||
18-Mar-2019 | Adduct_Methanol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1721.35503657; Eh | ||||
18-Mar-2019 | Adduct_Methyl_formanilide_NO | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2045.68703469; Eh | ||||
18-Mar-2019 | Adduct_Methyl_formanilide_ON | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2045.68671979; Eh | ||||
18-Mar-2019 | Adduct_Methyl_iPrPhenol | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2187.97562134; Eh | ||||
18-Mar-2019 | Adduct_Methyl_MePhenol | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2030.84011552; Eh | ||||
18-Mar-2019 | Adduct_Methyl_tBuPhenol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2266.51256771; Eh | ||||
10-May-2019 | Adduct_Morpholine | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1893.29522220; Eh | ||||
30-Sep-2021 | adduct_RhIII-H-1e_H5O2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1148.63495270; Eh | ||||
30-Sep-2021 | adduct_RhIII-H-1e_H5O2_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1493.17816227; Eh | ||||
18-Mar-2019 | Adduct_TBD | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2044.23602411; Eh | ||||
18-Mar-2019 | Adduct_triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2503.60873435; Eh | ||||
18-Mar-2019 | Adduct_triphenylguanidine_2 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2503.60792561; Eh | ||||
18-Mar-2019 | Adduct_urea_NO | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1830.86216086; Eh | ||||
18-Mar-2019 | Adduct_urea_ON | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1830.87583648; Eh | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.499256; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.509677; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -0.962288; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.717258; eV | ||||
6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.563540; eV |