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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Aug-2020 | TS9a | Deng, Chao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | 6-31G** 6-31G* LANL2DZ GEN | -1469.63836448; Eh | ||||
9-Nov-2022 | /model TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1218.70420486; Eh | ||||
26-Aug-2020 | TS2a | Deng, Chao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | 6-31G** 6-31G* LANL2DZ GEN | -1469.65139115; Eh | ||||
9-Nov-2022 | /enamine/DCM TS3c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.62267401; Eh | ||||
9-Nov-2022 | /enamine/DCM TS1c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.62686009; Eh | ||||
18-Aug-2020 | SiW11Ni-TS1-PCM | Lang, Zhongling | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) LANL2DZ GEN | -4269.08859174; Eh | ||||
9-Nov-2022 | /model INT1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1218.70420486; Eh | ||||
9-Nov-2022 | /H TS1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1674.31084116; Eh | ||||
9-Nov-2022 | /H TS2b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1674.29807767; Eh | ||||
9-Nov-2022 | /enamine/DCM TS2c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.61798141; Eh |
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- 267 C-H activation
- 153 Palladium
- 145 Density functional calculations
- 133 Homogeneous catalysis
- 133 Olefination
- 112 Reaction mechanisms
- 104 Iron
- 103 Sodium
- 100 Amides
- 87 Rhodium
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