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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-C5-3THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3172.35706761; 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-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-C6-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2514.38114715; Eh | |||
![]() | 27-Feb-2018 | K-I-C6-2THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2977.53563685; 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-C4-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2174.34374064; 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-I-C6-1THF-I5 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2744.90311908; Eh | |||
![]() | 27-Feb-2018 | spiroC5-TS3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2664.75021478; Eh |
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Subject
- 513 Homogeneous catalysis
- 493 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
- 447 Aluminum
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 IR spectroscopy
- 447 NMR spectroscopy
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