Browsing by Title
Showing results 17341 to 17360 of 93567
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2022 | ErPrEr | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 18-Feb-2021 | /Ethanol Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.537063573; Eh | |||
 | 18-Feb-2021 | /Ethanol CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.572823557; Eh | |||
 | 18-Feb-2021 | /Ethanol Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.137158494; Eh | |||
 | 18-Feb-2021 | /Ethanol Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.261679022; Eh | |||
 | 18-Feb-2021 | /Ethanol Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.505074826; Eh | |||
 | 18-Feb-2021 | /Ethanol Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.407954634; Eh | |||
 | 18-Feb-2021 | /Ethanol tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.681986275; Eh | |||
 | 18-Feb-2021 | /Ethanol TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.518045459; Eh | |||
 | 18-Feb-2021 | /Ethanol TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.366176065; Eh | |||
 | 18-Feb-2021 | /Ethanol TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.499339255; Eh | |||
 | 2-Aug-2022 | ethylene_dcm | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -78.6261029; Eh | |||
 | 2-Aug-2022 | ethylene_toluene | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -78.6251228; Eh | |||
 | 9-Oct-2017 | ethylenediamine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -314.10077393; eV | |||
 | 9-Oct-2017 | ethylenediamine-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -320.86208062; eV | |||
 | 9-Oct-2017 | ethylenediamine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -318.27991635; eV | |||
 | 26-Aug-2024 | ethynyl2_w5_HLT_B3LYP_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1181.8460562; Eh | |||
| 26-Aug-2024 | ethynyl2_w5_HLT_B3LYP_631_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1181.7555275; Eh | |||
| 26-Aug-2024 | ethynyl2_w5_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1181.46707710; Eh | |||
| 26-Aug-2024 | ethynyl2_w6_HLT_B3LYP_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1258.327405; Eh |