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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Mar-2023 | J | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4400.76234066; Eh | ||||
4-Sep-2023 | J1 | GarcĂa-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -830.277795176; Eh | ||||
29-Sep-2021 | J_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.71231544; Eh | ||||
29-Sep-2021 | J_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.70928219; Eh | ||||
27-Feb-2018 | K-Br-C4-0THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2435.59613164; Eh | ||||
27-Feb-2018 | K-Br-C4-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2435.64373729; Eh | ||||
27-Feb-2018 | K-Br-C4-0THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2435.58313565; Eh | ||||
27-Feb-2018 | K-Br-C4-1THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2668.07171164; Eh | ||||
27-Feb-2018 | K-Br-C4-1THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2668.17836549; Eh | ||||
27-Feb-2018 | K-Br-C4-1THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2668.05886947; Eh | ||||
27-Feb-2018 | K-Br-C4-2THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2900.54288934; Eh | ||||
27-Feb-2018 | K-Br-C4-2THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2900.65004166; Eh | ||||
27-Feb-2018 | K-Br-C4-2THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2900.52901050; Eh | ||||
27-Feb-2018 | K-Br-C4-3THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3133.01227478; Eh | ||||
27-Feb-2018 | K-Br-C4-3THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3133.11537137; Eh | ||||
27-Feb-2018 | K-Br-C4-3THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3132.99763403; Eh | ||||
27-Feb-2018 | K-Br-C5-0THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2474.91759832; Eh | ||||
27-Feb-2018 | K-Br-C5-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2474.95650276; Eh | ||||
27-Feb-2018 | K-Br-C5-0THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2474.89223764; Eh | ||||
27-Feb-2018 | K-Br-C5-1THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2707.38600593; Eh |