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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2020 | TS2f | Deng, Chao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | 6-31G** 6-31G* LANL2DZ GEN | -1469.63448955; Eh | |||
 | 16-Mar-2021 | N1+_T_TZVP | Schön, Florian | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | - | |||
 | 16-Mar-2021 | N1+_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 3intI_T_TZVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2TZVP | - | |||
 | 16-Mar-2021 | 3intI_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 3tsII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 3tsI_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | N1+_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 1tsI_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | |||
 | 16-Mar-2021 | 1intII_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - |
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- 185 Amides
- 139 Density functional calculations
- 129 3+2 cycloaddition
- 129 Alkynes
- 129 Cluster compounds
- 129 DFT benchmarking
- 117 Cooperative effects
- 117 Iron
- 117 Metalation
- 117 Sodium
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