HTQC_single_point

HTQC of single point energy

Bulk molecules, batch calculation.

HTQC_binding_energy

HTQC of binding energy

Bulk dimers, batch calculation.

HTQC of pkb (pka)

HTQC of pkb (pka)

Bulk molecules, batch calculation of pkb (pka).

HTQC of oxidation and reduction

HTQC of oxidation and reduction

Bulk molecules, batch calculation of molecule oxidation and reduction potential.

HTQC of thermo properties of reaction

HTQC of reaction thermo properties

Bulk molecules, batch calculation of reaction thermo properties.

Global descriptor of Reaction

HTQC of global descriptor of reaction properties

Bulk molecules, batch calculation of reaction global descriptor.

Manual mode QCcompute

Manual mode QCcompute

Perform quantum chemistry calculations after uploading the xyz file.

Notice:

When using this functionality, please ensure proper citation of the following references.

References:

  1. Neese, F.; Wennmohs, F.; Becker, U.; et al. The ORCA quantum chemistry program package. The Journal of Chemical Physics 2020, 152.
  2. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 1994, 98, 11623-11627.
  3. Wang, J.; Wang, Y. Strategies to Improve the Quantum Computation Accuracy for Electrochemical Windows of Ionic Liquids. J. Phys. Chem. B 2024, 128, 1943-1952.
  4. Li, K.; Wang, J.; Song, Y.; Wang, Y. Machine learning-guided discovery of ionic polymer electrolytes for lithium metal batteries. Nat. Commun. 2023, 14, 2789.
  5. Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self—consistent molecular orbital methods. XII. Further extensions of Gaussian—type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys. 1972, 56, 2257-2261.
  6. Goerigk, L.; Grimme, S. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Phys. Chem. Chem. Phys. 2011, 13, 6670-6688.
  7. Zhao, Y.; Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Acc. 2008, 120, 215-241.
  8. Hanson, R. M.; Prilusky, J.; Renjian, Z.; Nakane, T.; Sussman, J. L. JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied to Proteopedia. Israel Journal of Chemistry 2013, 53, 207-216
  9. Probst, D.; Reymond, J.-L. SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript. Journal of Chemical Information and Modeling 2018, 58, 1-7.