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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Mar-2021 | M-TS0_-6-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1495.40342472; Eh | ||||
6-Mar-2021 | M-TS2_-3-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1416.83680608; Eh | ||||
6-Mar-2021 | N-TS0_-5-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1495.42576678; Eh | ||||
6-Mar-2021 | A-TS3_-4-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40721174; Eh | ||||
1-Jul-2019 | /dispersion/Ru_4/Eoh dispersion_Ru-4-OHf-dispffbf07-b | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1505.15429665; Eh | ||||
22-Oct-2020 | TS-2-prime | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.35671650; Eh | ||||
22-Oct-2020 | TS-2 | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.36500391; Eh | ||||
22-Oct-2020 | TS-1-prime | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.35671650; Eh | ||||
22-Oct-2020 | TS-1 | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.36208495; Eh | ||||
10-Nov-2022 | TS1 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1222.04045268; Eh |
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- 264 C-H activation
- 150 Palladium
- 133 Olefination
- 132 Density functional calculations
- 130 Homogeneous catalysis
- 112 Reaction mechanisms
- 104 Iron
- 100 Amides
- 88 Sodium
- 87 Rhodium
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