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2. Molar ionization energies of the elements - Wikipedia

   en.wikipedia.org/wiki/Molar_ionization_energies...

   These tables list values of molar ionization energies, measured in kJ⋅mol −1. This is the energy per mole necessary to remove electrons from gaseous atoms or atomic ions. The first molar ionization energy applies to the neutral atoms.

3. List of computer-assisted organic synthesis software - Wikipedia

   en.wikipedia.org/wiki/List_of_computer-assisted...

   Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.

4. List of open-source software for mathematics - Wikipedia

   en.wikipedia.org/wiki/List_of_open-source...

   The primary difference between a computer algebra system and a traditional calculator is the ability to deal with equations symbolically rather than numerically. The precise uses and capabilities of these systems differ greatly from one system to another, yet their purpose remains the same: manipulation of symbolic equations .

5. Spartan (chemistry software) - Wikipedia

   en.wikipedia.org/wiki/Spartan_(chemistry_software)

   Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.

6. List of electronic laboratory notebook software packages

   en.wikipedia.org/wiki/List_of_electronic...

   An electronic lab notebook (also known as electronic laboratory notebook, or ELN) is a computer program designed to replace paper laboratory notebooks. Lab notebooks in general are used by scientists, engineers, and technicians to document research, experiments, and procedures performed in a laboratory.

7. List of quantum chemistry and solid-state physics software

   en.wikipedia.org/wiki/List_of_quantum_chemistry...

   Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .