Quantum Mechanics Information
These data are valuable information to computational chemists. This can be used as a starting point of the secondary computation for the study on additional characteristics of a selected structure. The MolInstincts provides various information generated from the optimized structure and the quantum chemical calculations. This information is in ASCII format, so that it can be easily edited to the input type that can be recognized in computational programs for molecular mechanics or quantum chemistry. Also, because it includes the information relevant to orbitals, it is possible to obtain an image of an electron cloud (the possibility of finding an electron) and the energy level of an orbital.
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Property Information
- Molecule Information
- ConstantProperty
- Absolute Entropy of Ideal Gas at 298.15K and 1bar
- Acentric factor
- Critial Volume
- Critical compressibility factor
- Critical Pressure
- Critical Temperature
- Dipole moment
- Electron affinity
- Enthalpy of Formation for Ideal Gas at 298.15K
- Enthalpy of Fusion at melting point
- Flash Point
- Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar
- Heat of Vaporization at 298.15K
- Heat of Vaporization at Normal Boiling Point
- Ionization potential
- Liquid Density at Normal Boiling Point
- Liquid Molar Volume at 298.15K
- Lower Flammability Limit Temperature
- Lower Flammability Limit Volume Percent
- Magnetic Susceptibility
- Net standard state enthalpy of Combustion at 298.15K
- Normal boiling point
- Parachor
- Polarizability
- Radius of Gyration
- Refractive index
- solubility parameter
- Standard State Absolute Entropy at 298.15K and 1bar
- Standard state enthalpy of formation at 298.15K and 1bar
- Standard state Gibbs Energy of Formation at 298.15K
- Upper flammability limit temperature
- Upper flammability limit volume percent
- Van der Waals Area
- Van der Waals reduced volume
- Temperature Dependent Property
- Descriptor
- 1 Constitutional descriptors
- 2 Topological descriptors
- 3 Walk and path counts
- 4 Connectivity indices
- 5 Information indices
- 6 List of 2D autocorrelation indices
- 7 Edge adjacency indices
- 8 Burden eigenvalues descriptors
- 9 Topological charge indices
- 10 Eigenvalue-based indices
- 11 Randic molecular profiles
- 12 Geometrical descriptors
- 13 RDF descriptor
- 14 3D-MoRSE descriptors
- 15 WHIM descriptors
- 16 GETAWAY descriptors
- 17 Functional group counts
- 18 Atom-centred fragments
- 19 Charge descriptors
- 20 Molecular properties
- 21 2D binary fingerprints
- 22 2D frequency fingerprints
- 23 Quantum Chemical
- 24 Electrostatic
- Drug
- ETC
- Quantum Mechanics Information
- IK-CAPE