Phil Bays, St. Mary's University:

"Spartan has a broader range of computational methods and visualization tools than any other program available."
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Ten Key Benefits

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Calculation of Properties

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 Funtional 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