Browsing by Subject Boron
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Dec-2023 | 1-2-3S_5CN_10X_B12I7SCN_1-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -2874.61098713; Eh | ||||
13-Dec-2023 | 1-2S_3CN_B12I9SCN_1-_R | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3470.37086678; Eh | ||||
13-Dec-2023 | 1-2S_3CN_B12I9SCN_2- | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3470.43691453; Eh | ||||
13-Dec-2023 | 1S_2CN-B12I10SCN_1- | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.24509713; Eh | ||||
13-Dec-2023 | 1S_2CN-B12I10SCN_2-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3768.32223823; 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-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 |