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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Mar-2023 | /Anisole-alternative-TSs Na2_PMDETA_SiMe3-dimer_scanCHb_ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2610.15573708; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-ts-disp-b | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2307.46619382; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na2_PMDETA_SiMe3-dimer_New-fix_tsb | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2610.15250416; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR-product-scanCHb-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.76488001; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Naanisol-BR3_scanCH-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2297.29361782; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs NaB_ts1Conf15-fix-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.76373822; Eh | |||
 | 16-Mar-2023 | /NaB-TMP-no-ansiole Na-PMDETA-TMP-B-NHscan-ts-disp-f | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2462.22748953; Eh | |||
 | 16-Mar-2023 | /NaB-TMP-no-ansiole NaB_int-1-Na | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2462.20977508; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole B-3CH2SiMe3_XRD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) GEN | -1370.49355884; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole LiB_int-1-Lib | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2307.48157222; Eh |
Results 31-40 of 46 (Search time: 0.001 seconds).