Theoretical Level Dependency Project
Chemistry 412 FS99
Nancy Vosnidou
 Binding Energy Analysis of Lithium Formate
ENERGY  *
Level
 index of *.log files
 Formic Acid
Graph
Formate
  Graph
Li+
 Graph
 Formate:Li+
  Graph
 BINDING ENERGY
kcal/mol  **
STO-3G -186.217884 -185.456278 -7.135447 -196.051869 -288.74
RHF/3-21G -187.700199 -187.104632 -7.187094 -194.608655 -198.87
RHF/6-31G -188.665488 -188.095154 -7.235480 -195.610795 -175.80
RHF/6-31G* -188.762310 -188.182626 -7.235536 -195.707338 -181.46
RHF/6-31+G*   -188.208194   -195.714428 -169.86
RHF/6-31G** -188.770566 -188.184168 -7.235536 -195.708947 -181.50
RHF/6-31++G**   -188.209744   -195.716086 -169.93
RHF/6-311G** -188.820524 -188.236817 -7.235838 -195.758261 -179.22
RHF/6-311++G**   -188.257230   -195.763664 -169.80
CNDO  -45.326495 -44.489658 0.000000 -44.886364 - 248.93
MNDO  -0.147613 -0.162017 0.249967 -0.171643 -162.89
AM1  -0.155257 -0.174466 0.249967 -0.136675 -133.14
PM3  -0.150525 -0.176808 0.061513 -0.129667 -9.02
MP2(full)/6-311++G**  -189.416184 -188.856968 -7.248348 -196.374228 -168.74
MP3(full)/6-311++G**  -189.415345 -188.846595 -7.250221 -196.368990 -170.79
MP4(dq,full)/6-311++G** -189.418723 -188.851328 -7.250513 -196.372958 -170.13
MP4(sdq,full)/6-311++G**  -189.427088 -188.861937 -7.250523 -196.382491 -169.44
MP4(sdtq,full)/6-311++G**  -189.449508 -188.887953 -7.250523 -196.407383 -168.74
* all energies expressed in atomic units (Hartrees) EXCEPT for the semi-empirical methods,whose energies are Heats of Formation, in kcal/mol.
** Binding energies calculated as: E(formate:lithium) - E(formate) - E(lithium)
and converted from atomic units: (a.u. x 627.5) = kcal/mol


 For your amusement, here are some Lithium websites:
What is it?
Periodic Table Information
Electron Affinity and Ionization Energy
Properties of the Lie+ Ground State

updated 12/16/99
Nancy Vosnidou

All computations carried out with Gaussian94 software package (Gaussian Software, Pittsburgh PA)
on an SGI-PowerChallenge L system.