MC

Label E (kcal/mol) rel. E (kcal/mol) Boltzmann Dist

M0001 3.90724491 0 0.507382014
M0002 4.44040764 0.53316273 0.206324704
M0003 4.71251052 0.805265607 0.130350379
M0004 5.14259806 1.23535315 0.0630779906
M0005 5.28768838 1.38044347 0.0493779777
M0006 5.65713188 1.74988697 0.0264696469
M0007 5.96649386 2.05924895 0.0157036282
M0008 7.6217833 3.71453839 0.000961056098
M0009 8.21590213 4.30865721 0.000352603711
 MC
C. Boltzmann Dist Label E (kcal/mol) rel. E (kcal/mol) Boltzmann Dist
0.507382014 M0001 3.90724491 0 0.507382014
0.713706718 M0002 4.44040764 0.53316273 0.206324704
0.844057097 M0003 4.71251052 0.805265607 0.130350379
0.907135087 M0004 5.14259806 1.23535315 0.0630779906
0.956513065 M0005 5.28768838 1.38044347 0.0493779777
0.982982712 M0006 5.65713188 1.74988697 0.0264696469
0.99868634 M0007 5.96649386 2.05924895 0.0157036282
0.999647396
1
C. Boltzmann Dist
0.507382014
0.713706718
0.844057097
0.907135087
0.956513065
0.982982712
0.99868634