Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2021 | NaFe-no-Donor_TS2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.76086782; Eh | |||
 | 19-Mar-2021 | NaFe-no-Donor_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 | -3633.76390579; Eh | |||
 | 19-Mar-2021 | NaFe-Dioxane_TS4-sodiation_intermediate | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3941.38643030; Eh | |||
 | 19-Mar-2021 | NaFe-3HMDS-I4 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.77404847; Eh | |||
 | 19-Mar-2021 | NaFe-3HMDS-I5 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.77786825; Eh | |||
 | 19-Mar-2021 | NaFe-Dioxane_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 | -3941.34631050; Eh | |||
 | 19-Mar-2021 | NaFe-3HMDS-I3 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.80595342; 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 | Na-HMDS | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1035.53158828; Eh | |||
 | 19-Mar-2021 | NaFe-1TMP-Toluene_TS2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2983.73262462; Eh |
Results 31-40 of 117 (Search time: 0.001 seconds).
Discover
Subject