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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Apr-2020 | TS2 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1998.71424446; Eh | ||||
28-Apr-2020 | TS4 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.68733140; Eh | ||||
28-Apr-2020 | TS3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.67830272; Eh | ||||
28-Apr-2020 | TS5 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1997.54407607; Eh | ||||
28-Apr-2020 | TS-assoc-NH_act | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -2163.67092640; Eh | ||||
28-Apr-2020 | TS-BH_act | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.47292821; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh3+Ph-rad_TS PPh3+Ph-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -1266.05023127; Eh | ||||
2-Sep-2023 | /Me_radical_addn/Benzene+Me-rad_TS benzene_Me-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -271.560396688; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_TS_5pos 2iodomxylene+Me_rad_TS_5pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -646.154894134; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_TS_4pos 2iodomxylene+Me_rad_TS_4pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -646.156108412; Eh |
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- 50 Iron
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- 38 Arynes
- 38 C-H activation
- 38 DFT
- 38 Palladium
- 36 Density functional calculations
- 28 Hydrogenation
- 22 Amides reduction
- 22 Gaussian09
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- 133 Gaussian