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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 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 | /Anisole-alternative-TSs NaB_ts1Conf3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.74754681; 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 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 | /NaB-TMP-no-ansiole Na-PMDETA-TMP-dimer-b | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2183.43113598; Eh | |||
 | 16-Mar-2023 | /NaB-TMP-no-ansiole I1Na | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1091.69637279; Eh | |||
 | 16-Mar-2023 | /NaB-TMP-no-ansiole NaB-boration_prod | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2053.13320974; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole Li-PMDETA-TMP | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -936.970398871; Eh | |||
 | 16-Mar-2023 | /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-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 | -2307.46726284; 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 |
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