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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-lowest-energypath I1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.78513476; Eh | |||
 | 16-Mar-2023 | /Anisole-lowest-energypath I21a | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1438.37852105; 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 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-lowest-energypath TS2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.76779943; Eh | |||
 | 16-Mar-2023 | /Anisole-lowest-energypath I41a | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1029.26796225; 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 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-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-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 |
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