Table 1. Total energies (u.a.) and ZPEs (kcal/mol)
6-31+G(d,p) 6-311+G(d,p) 6-311+G(3df,2p) 6-311++G(3df,2p)
G2(MP2)c
Becke3-LYP Becke-P86 Becke-LYP Becke3-P86 Becke3-PW91 MP2
E (u.a.)
Species E (u.a.) ZPE E (u.a.) ZPE E (u.a.) ZPE E (u.a.) ZPE E (u.a.) ZPE E (u.a.) ZPE
H2O (1) -76.43405
-76.45846 -76.46332 -76.46333
13.3 13.3
-76.43395 -76.45857 -76.46345 -76.46346
13.0 13.0
-76.41614 -76.44170 -76.44645 -76.44648
12.9 12.9
-76.61055 -76.63428 -76.63925 -76.63910
13.5 13.5
-76.40460 -76.42812 -76.43301 -76.43303
13.5 13.5
-76.29372a -76.31826 -76.31843
--13.6a
-76.32895 -76.32935
H2O2 (2) -151.55841
-151.60206 -151.61195 -151.61196
16.6 16.6
-151.56627 -151.60990 -151.61986 -151.61991
16.0 16.0
-151.54137 -151.58688 -151.59611 -151.59685
15.8 15.8
-151.87357 -151.91589 -151.92637 -151.92639
16.8 16.8
-151.49844 -151.54036 -151.55079 -151.55083
16.8 16.8
----151.28030a -151.32908 -151.32927
--16.8a
-151.36096 -151.36129
(H2O2)2 (3) -303.13112
-303.21821 -303.23644 -303.23652
35.5 35.5
-303.14687 -303.23389 -303.25242 -303.25255
34.2 34.2
-303.09608 -303.18678 -303.20395 -303.20407
33.8 33.8
-303.76240 -303.84688 -303.86621 -303.86632
36.0 35.9
-303.00993 -303.09358 -303.11284 -303.11296
35.9 35.8
---302.57565a -302.67304 -302.67333
--36.0a
-302.73249 -302.73349
(H2O2)2 (4) -303.12770
-303.21485 -303.23348 -303.23355
35.1 35.1
-303.14335 -303.23051 -303.24930 -303.24945
33.9 33.9
-303.09279 -303.18361 -303.20102 -303.20111
33.5 33.4
-303.75876 -303.84333 -303.86308 -303.86318
35.6 35.6
-303.00670 -303.09046 -303.11011 -303.11022
35.5 35.4
----302.57250a -302.67018 -302.67045
--35.4a
-302.73073 -302.73110
H2O2-H20 (5) -228.00477
-228.07252 -228.08554 -228.08557
32.4 32.4
-228.01232 -228.08025 -228.09348 -228.09357
24.2 24.2
-228.96885 -228.03958 -228.05196 -228.05201
31.1 31.0
-228.49720 -228.56295 -228.57666 -228.57672
32.9 32.8
-227.91431 -227.97944 -227.99303 -227.99311
32.7 32.6
----227.58672b -227.65930 -227.65959
--32.8b
-227.69752 -227.69832
H2O2-H2O (6) -227.99968
-228.06769 -228.08135 -228.08136
31.7 31.7
-228.00687 -228.07506 -228.08881 -228.08886
30.7 30.7
-227.96413 -228.03514 -228.04813 -228.04814
30.4 30.4
-228.49147 -228.55748 -228.57176 -228.57180
32.1 32.1
-227.90941 -227.97481 -227.98900 -227.98906
32.0 32.0
----227.58217b -227.65481 -227.65505
--32.3b
-227.69413 -227.69503
(a) Values taken from Ref. 4 (b) Values taken from Ref. 5
