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-lowest-energypath TS1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.77833263; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-CH2SiMe3-anisol_NEW-scanb_ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1478.37866410; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-PMDETA_CH2SiMe3-anisole_TS2b | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1478.38963365; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.41919640; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs BR3+ansiolebb-scan2-ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1717.08800478; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath TS21a | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.78417920; Eh | ||||
16-Mar-2023 | /Anisole-lowest-energypath TS3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2297.30649769; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs NaB_ts1Conf1-fix-ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.75301465; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCHbb_ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2610.15230070; Eh | ||||
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 |
Results 11-20 of 30 (Search time: 0.001 seconds).