Browsing by Subject Cooperative effects
Showing results 21 to 40 of 148
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2022 | /intermediates NaCoHMDS-prod-tC6F5-mono | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2781.56404375; Eh | |||
 | 6-Aug-2022 | /monometallic_sodiation/TS Na2-ben-C6F5H-Int-ts | Mu, Manting | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3031.55391670; Eh | |||
 | 6-Aug-2022 | /monometallic_sodiation/TS Na2-ben-C6F5H-Int-ts-disp-Bb | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3031.56604874; Eh | |||
 | 6-Aug-2022 | /monometallic_sodiation/TS Na2-ben-C6F5H-Int-ts-disp-F | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3031.57640557; Eh | |||
 | 6-Aug-2022 | /monometallic_sodiation/TS Na2-ben-noHMDSH | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2157.69392942; 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 | |||
 | 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 | Na-TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -570.732786327; 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 | 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 | Na2-2TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1141.54905429; Eh | |||
 | 19-Mar-2021 | Na2-I1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3414.59733711; 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-P | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2540.71005946; Eh | |||
 | 19-Mar-2021 | Na2-R | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2686.37109068; 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 | Na2Fe2-1TMP+2TMP-3HMDS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) | -4494.82088898; Eh | |||
 | 19-Mar-2021 | Na2Fe2-2TMP+2TMP-2HMDS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3951.99995671; Eh | |||
 | 19-Mar-2021 | Na2Fe2-benzyl-2TMP+3HMDS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -4279.19509881; Eh | |||
 | 19-Mar-2021 | Na3-3TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1712.36452420; Eh |