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. Author manuscript; available in PMC: 2006 Apr 7.
Published in final edited form as: J Phys Chem A. 2000 Jun 29;104(25):6069–6076. doi: 10.1021/jp000038y

TABLE 4.

Relative Energies of the Salt–Bridge Isomer of Bradykinin (IV) Calculated at the MMFF and EDF1 Density Functional Levelsa

conformer rel energy (MMFF) (kcal/mol) EDF1//MMFF energy (hartrees) rel energy (EDF1//MMFF) (kcal/mol)
1 0.0 −3599.003 735 0
2 1.2 −3598.996 902 4.3
3 4.0 −3599.006 408 −1.7
4 4.7 −3599.006 158 −1.5
5 5.0 −3599.000 186 2.2
6 5.7 −3598.997 043 4.2
7 9.3 −3598.986 379 10.9
a

The total and relative energies at the EDF1 level (6-31G* basis) are calculated using MMFF geometries.