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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 9-Jun-2017 | /Triangle triangle10 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Linear linear10 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Lv3 Lv3 | Swart, Marcel | ADF; 2017 | Geometry optimization | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Butterfly butterfly04 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Triangle triangle12 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Square square10 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Butterfly butterfly12 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Linear linear08 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Square square16 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | |||
![]() | 9-Jun-2017 | /Butterfly butterfly06 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - |
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Subject
- 18 DFT
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- 15 Schiff bases
- 15 small molecule activation
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- 66 BP86
- 61 DFT
- 48 PBE
- 8 |||
- 3 PBEc revPBEx