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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2018 | Na-Br-C5-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2609.08184909; Eh | ||||
27-Feb-2018 | K-I-C6-3THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3210.00861591; Eh | ||||
27-Feb-2018 | Na-Br-C5-2THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3074.01912593; Eh | ||||
27-Feb-2018 | K-I-C6-0THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2512.43567024; Eh | ||||
27-Feb-2018 | P6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -528.590252129; Eh | ||||
27-Feb-2018 | Br-spiroC5-TS4b | Ni, Shaofei | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2444.80453794; 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 | I-C5-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2211.86784395; 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 | Br-C5-I4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2213.65649917; Eh |
Results 791-800 of 1702 (Search time: 0.003 seconds).
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- 608 Homogeneous catalysis
- 518 DFT
- 497 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
- 447 Aluminum
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 IR spectroscopy
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