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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Mar-2021 | Fe2-TS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -4468.14096521; Eh | ||||
19-Mar-2021 | NaFe-Dioxane_TS3 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3941.37399400; Eh | ||||
19-Mar-2021 | NaFe-Dioxane_TS4 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3941.36454321; Eh | ||||
19-Mar-2021 | NaFe-1TMP-Toluene_TS3 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2983.73432065; Eh | ||||
19-Mar-2021 | NaFe-1TMP-Toluene_TS4 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2983.72672598; Eh | ||||
19-Mar-2021 | NaFe-1TMP-Toluene_TS1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2983.73767929; Eh | ||||
19-Mar-2021 | NaFe-2TMP-partial-diss_TS10 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2247.40289453; Eh | ||||
19-Mar-2021 | NaFe-2TMP-partial-diss_TS6 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2247.40923753; Eh | ||||
19-Mar-2021 | NaFe-2TMP-partial-diss_TS8 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2247.41511444; Eh | ||||
19-Mar-2021 | NaFe-2TMP-partial-diss_TS11 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2247.39735997; Eh |
Results 1-10 of 63 (Search time: 0.002 seconds).
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Subject
- 56 Cooperative effects
- 56 Metalation
- 53 Amides
- 53 Iron
- 53 Reaction mechanisms
- 7 Boron
- 3 Cobalt
Program name
- 63 Gaussian