Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol
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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-66
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-66
This dataset derived results are published in:
Manuscript title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | 17 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | RKS | def2-TZVPP; def2-tzvpp/c | -1518.50483480; Eh | ||
![]() | 18 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | RKS | def2-TZVPP; def2-tzvpp/c | -1405.35304986; Eh | ||
![]() | TS4BBn | von Wolff, Niklas | Orca; 4.2.1; RELEASE | RKS | def2-TZVPP; def2-tzvpp/c | -1822.84834731; Eh | ||
![]() | TS4BEt2 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | RKS | def2-TZVPP; def2-tzvpp/c | -1709.68674492; Eh | ||
![]() | 17 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP DEF2TZVP/W06 | -1518.97020041; Eh | ||
![]() | 18 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP DEF2TZVP/W06 | -1405.82146168; Eh | ||
![]() | TS4BBn | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP DEF2TZVP/W06 | -1823.35744249; Eh | ||
![]() | TS4BEt2 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP DEF2TZVP/W06 | -1710.19882199; Eh | ||
/_Energies Energies | von Wolff, Niklas | - | - | - | - | - | - | |
![]() | /Gaussian 3a | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian 3b | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS2B | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4D | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4CbpyEXP | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4Cbpy | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4C | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4BEXP | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4BbpyEXP | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4Bbpy | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | RM06L | DEF2TZVP/W06 | - | ||
![]() | /Gaussian TS4B | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | RM06L | DEF2TZVP/W06 | - |
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