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C-O-H Parameters
The parameters listed directly below apply only
to the C-O-H subset of molecules.
  Click here to go back to the Si-C-O-H Parameter List
Click here to go to the Si-O-H Parameter List
Click here for parameters optimized on ESP surfaces
Click here for parameters optimized on Mulliken Charges
  Method (i):
Refitting the original Charge-Equilibration (QE) method:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
17.7661
5.0780
C
8.5955
5.3239
O
39.9778
20.247
Method (ii):
A variant of the molecular mechanics (MM) method:

Pairs qij (bar) [|e|]
H-C
0.0886
H-O
0.3544
C-C
0.0000
C-O
0.2990
Method (iii):
A combination of the AACT method of Chelli et. al and the QE method:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
16.1954
5.0780
C
8.1313
5.1946
O
12.4062
8.9714
Pairs
 Kij(self) [eV/|e|2]
H-C
1.279
H-O
0.0002
C-C
1.5368
C-O
4.7892
Method (iv):
An extension of method (iii) where perturbations are added:

Atom atomic K [eV/|e|2] atomic χ [eV/|e|]
H
17.1194
5.0780
C
7.9202
5.2828
O
22.6975
13.9493
Pairs
Kij(self) [eV/|e|2]
H-C
1.8723
H-O
0.0017
C-C
2.2412
C-O
4.9621
Pairs ΔKij [eV/|e|2] Δχij [eV/|e|]
H-C
0.1545
0.0563
H-O
-0.3591
-0.4856
C-H
-0.0457
0.0183
C-C
0.0590
-0.0640
C-O
-0.0129
-0.0496
O-H
-0.0103
0.1895
O-C
0.4992
0.4568
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