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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 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 | /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 NaB_ts1Conf1-fix-ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2399.75301465; Eh | ||||
16-Mar-2023 | /NaB-TMP-no-ansiole Na-PMDETA-TMP-B-NHscan-ts | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2462.19197155; Eh | ||||
16-Mar-2023 | /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-ts-b | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2307.44585904; Eh | ||||
30-Jan-2023 | t7h_mmm_pmm_opt_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -2534.11011575; Eh | ||||
28-Apr-2020 | TS1 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.49048819; Eh | ||||
28-Apr-2020 | TS2 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1998.71424446; Eh | ||||
28-Apr-2020 | TS4 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.68733140; Eh | ||||
28-Apr-2020 | TS3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.67830272; Eh |
Results 51-60 of 164 (Search time: 0.002 seconds).