Browsing by Subject Sodium
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-alternative-TSs BR4-anisole-fix2-ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2063.17732218; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR-2nd_int1-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 | -2746.42721354; 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 Na-anisol-BR-product-scanCHb-ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.77598208; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR-product-solv_scanCHb_ts1b | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.42525369; 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 Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.41919601; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix4bb-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.41909197; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW2_fix-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2225.4716421; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-second-product_scanbackCHb-sBCbb-ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2297.30121333; 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-CH2SiMe3-anisol_NEW-scanb_ts3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1478.37871791; 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 Na2-PMDETAdiss-SiMe3b_scanCH2_ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2610.13049213; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCH_ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2610.15317849; 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_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 Na2_PMDETA_SiMe3-dimer_scanCH2-ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2610.16694569; 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 |