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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2016 | /Silver ATS1_C | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1804.21101670; Eh | |||
 | 26-Sep-2016 | /Silver Adduct_B | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1804.21061978; Eh | |||
 | 26-Sep-2016 | /Silver AInt1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1804.24310299; Eh | |||
 | 26-Sep-2016 | /Copper AInt1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1854.85668050; Eh | |||
 | 29-Aug-2017 | /Solvated_Calculations G_diss_charge_0 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | N/A | - | - | -548.39216528; eV | |||
 | 18-Oct-2017 | /Solvent_Toluene/Reactants/V_BP V_BP | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 26-Sep-2016 | /Copper Adduct_C | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1854.82492014; Eh | |||
 | 26-Sep-2016 | /Silver ITS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1957.02568954; Eh | |||
 | 26-Sep-2016 | /Silver AInt2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1804.24799492; Eh | |||
 | 26-Sep-2016 | /Silver ATS1_A | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1804.21053468; Eh |
Results 861-870 of 2450 (Search time: 0.001 seconds).
Discover
Subject