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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2018 | P4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -449.936008412; Eh | ||||
27-Feb-2018 | Na-Br-C5-0THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2609.03227695; 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-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-C5-3THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3172.32815084; Eh | ||||
27-Feb-2018 | K-I-C5-3THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3170.58581536; Eh | ||||
27-Feb-2018 | I-C6-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2251.18053170; Eh | ||||
27-Feb-2018 | Na-Br-C5-3THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3306.45918508; 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-C5-2THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2939.83864588; Eh |
Results 31-40 of 124 (Search time: 0.001 seconds).