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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jun-2017 | /Square square04 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | ||||
9-Jun-2017 | /Atoms Fe2 | Swart, Marcel | ADF; | Single point | DFT | TZ2P | - | ||||
9-Jun-2017 | /Lv3 Lv3_sp | Swart, Marcel | ADF; 2017 | Single point | DFT | TZ2P | - | ||||
9-Jun-2017 | /Atoms Co1 | Swart, Marcel | ADF; | Single point | DFT | TZ2P | - | ||||
9-Jun-2017 | /Atoms V3 | Swart, Marcel | ADF; | Single point | DFT | TZ2P | - | ||||
9-Jun-2017 | /Atoms Co3 | Swart, Marcel | ADF; | Single point | DFT | TZ2P | - | ||||
9-Jun-2017 | /Atoms Fe4 | Swart, Marcel | ADF; | Single point | DFT | TZ2P | - | ||||
9-Jun-2017 | /Tetrahedral tetra02 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | ||||
9-Jun-2017 | /Tetrahedral tetra12 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | ||||
9-Jun-2017 | /Tetrahedral tetra04 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - |
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Subject
- 22 DFT
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- 15 small molecule activation
- 4 Hafnium
- 4 Luminescence
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- 3 Pnictides
Calculation type
Method
- 66 BP86
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- 18 PBE0 ...
- 14 |||
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- 4 M06-2X ...