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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2019 | Concerted_ax_proton_transfer_with_methanol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -517.754422400; Eh | ||||
19-Mar-2021 | Na2-I2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3414.59398721; Eh | ||||
19-Mar-2021 | Na2-TS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3414.57637927; Eh | ||||
19-Mar-2021 | Fe-anisole-TMP-HMDS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1751.86602443; Eh | ||||
19-Mar-2021 | Na2-2-anisole-2TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1834.93636747; Eh | ||||
19-Mar-2021 | Na-toluene-TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -842.240010456; Eh | ||||
19-Mar-2021 | NaFe-anisole-2brTMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2322.67064525; Eh | ||||
19-Mar-2021 | NaFe-anisole-3TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1857.87672365; Eh | ||||
19-Mar-2021 | Fe-anisole-2TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1287.07432208; Eh | ||||
19-Mar-2021 | Na-2toluene-HMDS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1578.55078042; Eh |
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- 185 Reaction mechanisms
- 177 Density functional calculations
- 177 Iron
- 151 Homogeneous catalysis
- 117 Cooperative effects
- 117 Metalation
- 117 Sodium
- 91 Molybdenum
- 60 Hydrogenation
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