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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /Isobutene/Pt/111/9H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -375.81625194; eV | |||
 | 23-Jul-2018 | /Isobutene/Pt/111/9H C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -375.51045212; eV | |||
 | 23-Jul-2018 | /Isobutene/Pt/111/9H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -376.75725937; eV | |||
 | 23-Jul-2018 | /Isobutene/Pt/111/9H C4H9NTtoC4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -376.27924742; eV | |||
 | 23-Jul-2018 | /Isobutene/Pt/111/9H C4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -376.48181621; eV | |||
 | 23-Jul-2018 | /Isobutene/Pt/111/9H C4H9TtoC4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -375.80668816; eV | |||
 | 29-Oct-2019 | isom_epoxide | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -462.296909838; Eh | |||
 | 18-Feb-2021 | /Isopropylbenzene Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.533094263; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.576807742; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.132766557; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.259813142; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.499220692; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.399934933; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.676840115; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.506337253; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.348069133; Eh | |||
| 18-Feb-2021 | /Isopropylbenzene TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.485138738; Eh | |||
| 18-Feb-2021 | /IsoQuinoline Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.540750508; Eh | |||
| 18-Feb-2021 | /IsoQuinoline CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.578677746; Eh | |||
| 18-Feb-2021 | /IsoQuinoline Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.137491750; Eh |