back to GMTKN24 main page
back to WATER27 main page

WATER27 reference data

Taken from Bryantsev, V. S.; Diallo, M. S.; van Duin, A. C. T.; Goddard III, W. A. J. Chem. Theory Comput. 2009, 5, 1016-1026.
(estimated CCSD(T)/CBS and MP2/CBS); all values are in kcal/mol.

For each reaction, the relevant systems' names, the stoichiometry and the reference value are given.
The systems' names refer to the geometry files.
Negative values in the stoichiometry columns refer to reactants, positive values to products.
Example for reaction 1: -1 x (Total Energy of "H2O2") + 2 x (Total Energy of "H2O") = 5.01

# Systems Stoichiometry Ref.
1H2O2 H2O -1 2 5.01
2H2O3 H2O -1 3 15.8
3H2O4 H2O -1 4 27.4
4H2O5 H2O -1 5 35.9
5H2O6 H2O -1 6 46.0
6H2O6c H2O -1 6 45.8
7H2O6b H2O -1 6 45.3
8H2O6c2 H2O -1 6 44.3
9H2O8d2d H2O -1 8 72.6
10H2O8s4 H2O -1 8 72.6
11H2O20 H2O -120 200.1
12H2O20fc H2O -120 212.6
13H2O20fs H2O -120 215.0
14H2O20es H2O -120 217.9
15H3OpH2O H3OpH2O-11133.5
16H3OpH2O2H3OpH2O-11256.9
17H3OpH2O3H3OpH2O-11376.5
18H3OpH2O63dH3OpH2O-116117.8
19H3OpH2O62dH3OpH2O-116114.9
20OHmH2O OHm H2O-11126.6
21OHmH2O2 OHm H2O-11248.4
22OHmH2O3 OHm H2O-11367.6
23OHmH2O4c4 OHm H2O-11484.8
24OHmH2O4cs OHm H2O-11484.8
25OHmH2O5 OHm H2O-115100.7
26OHmH2O6 OHm H2O-116115.7
27H3OpH2O6OHmH2O8s41-128.5