Spartan allows chemists to investigate a wide range of molecular properties from within one intuitive graphical interface:
- Mulliken, electrostatic-fit and natural charges
- Dipole and higher moments, polarizabilities and hyperpolarizabilities
- Enthalpies, entropies and free energies, aqueous solvation energies HOMO and LUMO energies
- Polar Surface Area and polar area based on ESP
- LogP, ovality, electronegativity, and hardness
- NMR chemical shifts with Hartree-Fock and Density Functional Theory
| Calculations | Methods |
| Energy | Molecular Mechanics: MMFF, SYBYL Semi Empirical: AM1, RM1, PM3, MNDO Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local Moller Plesset: MP2, RI-MP2 Advanced Correlated: MP3, MP4, CCSD, CCSD(T) Thermochemical Recipes: T1, G3(MP2) Excited States |
| Equilibrium Geometry | Molecular Mechanics: MMFF, SYBYL Semi Empirical: AM1, RM1, PM3, MNDO Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local Moller Plesset: MP2, RI-MP2 Excited States |
| Transition State Geometry | Semi Empirical: AM1, RM1, PM3, MNDO Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local Moller Plesset: MP2, RI-MP2 Excited States |
| Equilibrium Conformer | Molecular Mechanics: MMFF, SYBYL Semi Empirical: AM1, RM1, PM3, MNDO Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local Moller Plesset: MP2, RI-MP2 Excited States |
| Conformer Distribution | Molecular Mechanics: MMFF, SYBYL Semi Empirical: AM1, RM1, PM3, MNDO Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local Moller Plesset: MP2, RI-MP2 Excited States |
| Conformer Library | Provides generation of libraries of diverse conformers |
| Energy Profile | Molecular Mechanics: MMFF, SYBYL Semi Empirical: AM1, RM1, PM3, MNDO Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local Moller Plesset: MP2, RI-MP2 Excited States |
| Similarity Analysis | Similarity between molecules is based on structure or on chemical function descriptors |
| IR Spectra | Molecular Mechanics: MMFF, SYBYL Semi Empirical: AM1, RM1, PM3, MNDO Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local Moller Plesset: MP2, RI-MP2 Advanced Correlated: MP3, MP4, CCSD, CCSD(T) Excited States |
| UV/vis Spectra | Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local |
| NMR Spectra | Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G* Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local |