Quantum Mechanical Basis Sets

STO-3G -

• Atoms:
  H, He
  Li - Ne
  Na - Ar
  K - Kr
  Rb - Xe
• Basis: 3 gaussian Slater type orbitals
• Typical Accuracy: .delta.HÝ ± 5 kcal/mol; dipole ± 0.5 Debye; length ± 0.09 Å, angle ± 5°, dihedral ± 8°

3-21G -

• Atoms:
  H, He
  Li - Ne
  Na - Ar
• Basis: 3 gaussians for core; 2 groups w/ linked coef.; 1 variable group for valence
• Weakness: cis vs trans acrolein
• Typical Accuracy: .delta.Hf° ± 7 kcal/mol, .delta.Hr ± 0.9 kcal/mol, .delta.HÝ ± 2 kcal/mol; dipole ± 0.4 Debye; length ± 0.06 Å, angle ± 3°, dihedral ± 20°

4-31G -

• Atoms:
  H, He
  Li - Ne
  Na - Ar
• Typical Accuracy: length ± 0.04 Å

6-31G* -

• Atoms:
  H, He
  Li - Ne
  Na - Ar
• Basis: d functions for polarization
• Typical Accuracy: .delta.Hf° ± 4 kcal/mol, .delta.Hr ± 6 kcal/mol, .delta.HÝ ± 1 kcal/mol; dipole ± 0.2 Debye; length ± 0.04 Å, angle ± 1°

DNP (Double Numeric with Polarization, equiv. 6-31G**) -

• Atoms:
  H, He
  Li - Ne
  Na - Ar
  K - Kr
  Rb - Xe

ECP (Effective Core Potential) -

• Stevens/Bash/Krauss/Jasien/Cundarei -31G splits:
  Li - Ne
  Na - Ar
  K - Kr
  Rb - Xe
  Cs - Ba, Hf - Rn
  La, Ce
• Hays/Wadt -21 splits:
  Na - Ar
  K - Kr
  Rb - Ag
  Cs - Ba, Hf - Au
• Hurley:
  K -Kr
• LaJohn:
  Rb - Xe
• Ross:
  Cs - La, Hf - Rn
• Cundarei:
  Ce - Lu
• Ermler:
  Fr - Ac, Th - Pu

MINI -

• Atoms:
  H, He
  Li - Ne
  Na - Ar
  K - Kr
  Rb - Xe
  Cs - Rn

MIDI -

• Atoms:
  H, He
  Li - Ne
  Na - Ar
  K - Kr
  Rb - Xe

DZV(P) (Double Zeta Valence (with Polarization)) -

• Dunning/Hay:
  H
  Li - Ne
  Al - Ar
• Binning/Curtis:
  Ga - Kr

TZV(P) (Triple Zeta Valence (with Polarization)) -

• Atoms:
  Li - Ne
  Na - Ar
  K - Zn

Back to Periodic Table.

10/99 Ernie Chamot / Chamot Labs / / echamot@chamotlabs.com