Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Sep-2023 | hbtp_pmm_mmm_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1613.26204074; Eh | ||||
20-Sep-2023 | hbtp_mpp_pmm_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1613.28549936; Eh | ||||
20-Sep-2023 | hbtp_ppp_mpp_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1613.26204065; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift TSH’-HSS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.92162094; Eh | ||||
19-Nov-2023 | /TBHP/proton-shuttle-inter TSpCo-Jo | Mu, Manting | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1467.36100305; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift TSI-H’RR | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.92043684; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift TSH-JRS | Mu, Manting | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.91294426; Eh | ||||
19-Nov-2023 | /H2O2/proton-shuttle two-water-assisted-proton-shuttle | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1387.76963773; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift TSH-JSR | Mu, Manting | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.91171806; Eh | ||||
19-Nov-2023 | /TBHP/12-hydride-shift TSHbp-Hb | Mu, Manting | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1392.15597639; Eh |
Results 81-90 of 163 (Search time: 0.001 seconds).