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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2018 | K-Br-C5-1THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2707.38600593; Eh | ||||
27-Feb-2018 | K-Br-C5-1THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2707.42492804; Eh | ||||
27-Feb-2018 | K-Br-C5-1THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2707.36556973; Eh | ||||
27-Feb-2018 | K-Br-C5-2THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2939.85866596; Eh | ||||
27-Feb-2018 | K-Br-C5-2THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2939.89395756; Eh | ||||
27-Feb-2018 | K-Br-C5-2THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2939.83864588; Eh | ||||
27-Feb-2018 | K-Br-C5-3THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3172.32815084; Eh | ||||
27-Feb-2018 | K-Br-C5-3THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3172.35706761; Eh | ||||
27-Feb-2018 | K-Br-C5-3THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3172.30309819; Eh | ||||
27-Feb-2018 | K-Br-C6-0THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2514.21333783; Eh | ||||
27-Feb-2018 | K-Br-C6-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2514.38114715; Eh | ||||
27-Feb-2018 | K-Br-C6-0THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2514.19708431; Eh | ||||
27-Feb-2018 | K-Br-C6-1THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2746.68759784; Eh | ||||
27-Feb-2018 | K-Br-C6-1THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2746.84650957; Eh | ||||
27-Feb-2018 | K-Br-C6-1THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2746.66570395; Eh | ||||
27-Feb-2018 | K-Br-C6-2THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2979.16482608; Eh | ||||
27-Feb-2018 | K-Br-C6-2THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2979.31044044; Eh | ||||
27-Feb-2018 | K-Br-C6-2THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2979.13417366; Eh | ||||
27-Feb-2018 | K-Br-C6-3THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3211.63697495; Eh | ||||
27-Feb-2018 | K-Br-C6-3THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -3211.78063667; Eh |