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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 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 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 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-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 1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.83892116; Eh | |||
 | 16-Mar-2023 | /Anisole-lowest-energypath I4 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1950.67388949; Eh | |||
 | 16-Mar-2023 | /Anisole-lowest-energypath 2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2297.37633348; Eh |
Results 11-20 of 46 (Search time: 0.001 seconds).