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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jul-2018 | /Ru-iPr-OAc-Second_Reaction-BSSE TS-I6-I7 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2448.23246930; Eh | ||||
16-Jul-2018 | /Ru-iPr-OAc-Second_Reaction-BSSE TS-I4-I5 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2448.23971891; Eh | ||||
27-Feb-2018 | K-I-C6-1THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2744.88332275; Eh | ||||
27-Feb-2018 | Br-spiroC5-TS4c | Ni, Shaofei | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2444.81023087; Eh | ||||
27-Feb-2018 | Na-Br-C5-1THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2841.49127970; 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 | K-Br-spiroC5-0THF-I6 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2706.21453260; Eh | ||||
27-Feb-2018 | K-Br-spiroC5-2THF-TS2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -3171.08783513; 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 | Br-C4-I3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2174.30948636; Eh |
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Subject
- 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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