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. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Nov-2023 | /H2O2/12-hydride-shift TSH’-HSR | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.92222419; 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 | /H2O2/12-hydride-shift HRS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.94554692; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift HSS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.94519104; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift HSR | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.94778561; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift HRR | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.94432354; Eh | ||||
1-Dec-2023 | /Figure4 SSIP-Na | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1700.17854713; Eh | ||||
16-May-2023 | IM8_1_2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3983.87620942; Eh | ||||
16-May-2023 | IM8_1_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3983.88140049; Eh | ||||
16-May-2023 | TMSF | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -508.835337593; Eh |
Results 551-560 of 908 (Search time: 0.002 seconds).
Discover
Subject