Browsing by Author Ni, Shaofei
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2018 | B-OtBu | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -487.128328138; Eh | ||||
27-Feb-2018 | B2pin2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -507.994161667; Eh | ||||
27-Feb-2018 | Br-C4-I3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2174.30948636; Eh | ||||
27-Feb-2018 | Br-C4-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2174.34374064; Eh | ||||
27-Feb-2018 | Br-C4-TS1 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2174.29200017; Eh | ||||
27-Feb-2018 | Br-C5-I3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2213.62371154; Eh | ||||
27-Feb-2018 | Br-C5-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2213.65649917; Eh | ||||
27-Feb-2018 | Br-C5-TS1 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2213.60477141; Eh | ||||
27-Feb-2018 | Br-C6-I3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2252.93727799; Eh | ||||
27-Feb-2018 | Br-C6-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2252.96894409; Eh | ||||
27-Feb-2018 | Br-C6-TS1 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2252.91798390; Eh | ||||
27-Feb-2018 | Br-R4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -209.111510495; Eh | ||||
27-Feb-2018 | Br-R5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -248.425517739; Eh | ||||
27-Feb-2018 | Br-R6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -287.739059222; Eh | ||||
27-Feb-2018 | Br-spiro-R5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -479.673092982; Eh | ||||
27-Feb-2018 | Br-spiroC5-I3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2444.87796025; Eh | ||||
27-Feb-2018 | Br-spiroC5-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2444.90874648; Eh | ||||
27-Feb-2018 | Br-spiroC5-TS1 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311++g** | -2444.85564017; Eh | ||||
27-Feb-2018 | Br-spiroC5-TS4a | Ni, Shaofei | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2444.82095743; Eh | ||||
27-Feb-2018 | Br-spiroC5-TS4b | Ni, Shaofei | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2444.80453794; Eh |