Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C3H3+ | 2932787 | Propargyl cation | ||
b | C3H3+ | 9000220 | cyclopropenyl cation | 0.0 |
semi-empirical | PM3 | 23.0 a 0.0 b |
---|---|---|
PM6 | 1066.4 a | |
composite | G1 | 104.6 a 0.0 b |
G2MP2 | 107.0 a 0.0 b |
|
G2 | 107.3 a 0.0 b |
|
G3 | 104.5 a 0.0 b |
|
G3B3 | 105.8 a 0.0 b |
|
G3MP2 | 103.1 a 0.0 b |
|
G4 | 108.4 a 0.0 b |
|
CBS-Q | 105.6 a 0.0 b |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 141.9 a 0.0 b |
48.6 a 0.0 b |
48.6 a 0.0 b |
64.5 a 0.0 b |
141.9 a 0.0 b |
143.1 a 0.0 b |
140.8 a 0.0 b |
135.5 a 0.0 b |
137.9 a 0.0 b |
146.1 a 0.0 b |
136.1 a 0.0 b |
141.5 a 0.0 b |
142.6 a 0.0 b |
143.5 a 0.0 b |
142.6 a 0.0 b |
142.6 a 0.0 b |
143.5 a 0.0 b |
142.7 a 0.0 b |
|
density functional | LSDA | 122.1 a 0.0 b |
67.2 a 0.0 b |
67.2 a 0.0 b |
81.9 a 0.0 b |
130.5 a 0.0 b |
131.3 a 0.0 b |
129.6 a 0.0 b |
122.9 a 0.0 b |
125.3 a 0.0 b |
132.1 a 0.0 b |
130.3 a 0.0 b |
128.0 a 0.0 b |
128.6 a 0.0 b |
129.2 a 0.0 b |
127.8 a 0.0 b |
128.5 a 0.0 b |
|||
BLYP | NC | NC | NC | NC | 85.9 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | ||||||||
B1B95 | 129.7 a 0.0 b |
70.8 a 0.0 b |
70.9 a 0.0 b |
86.5 a 0.0 b |
141.3 a 0.0 b |
142.2 a 0.0 b |
140.6 a 0.0 b |
134.9 a 0.0 b |
137.2 a 0.0 b |
142.4 a 0.0 b |
141.3 a 0.0 b |
139.3 a 0.0 b |
140.5 a 0.0 b |
140.8 a 0.0 b |
139.3 a 0.0 b |
140.4 a 0.0 b |
||||
B3LYP | 103.7 a 0.0 b |
42.8 a 0.0 b |
42.8 a 0.0 b |
56.5 a 0.0 b |
107.9 a 0.0 b |
108.9 a 0.0 b |
106.5 a 0.0 b |
100.0 a 0.0 b |
102.4 a 0.0 b |
108.5 a 0.0 b |
101.8 a 0.0 b |
107.4 a 0.0 b |
104.1 a 0.0 b |
105.0 a 0.0 b |
106.1 a 0.0 b |
104.1 a 0.0 b |
105.0 a 0.0 b |
|||
B3LYPultrafine | 107.9 a 0.0 b |
104.1 a 0.0 b |
||||||||||||||||||
B3PW91 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
mPW1PW91 | 124.2 a 0.0 b |
63.5 a 0.0 b |
63.5 a 0.0 b |
77.2 a 0.0 b |
132.8 a 0.0 b |
133.8 a 0.0 b |
132.2 a 0.0 b |
126.5 a 0.0 b |
128.8 a 0.0 b |
134.6 a 0.0 b |
133.3 a 0.0 b |
130.9 a 0.0 b |
||||||||
M06-2X | 71.2 a 0.0 b |
NC | ||||||||||||||||||
PBEPBE | 106.1 a 0.0 b |
52.7 a 0.0 b |
52.7 a 0.0 b |
65.1 a 0.0 b |
113.3 a 0.0 b |
114.2 a 0.0 b |
112.3 a 0.0 b |
107.0 a 0.0 b |
109.2 a 0.0 b |
114.4 a 0.0 b |
113.7 a 0.0 b |
110.2 a 0.0 b |
111.3 a 0.0 b |
111.3 a 0.0 b |
||||||
PBE1PBE | 136.6 a 0.0 b |
|||||||||||||||||||
TPSSh | 123.5 a 0.0 b |
122.9 a 0.0 b |
124.5 a 0.0 b |
120.9 a 0.0 b |
||||||||||||||||
wB97X-D | 61.7 a 0.0 b |
130.4 a 0.0 b |
129.8 a 0.0 b |
125.8 a 0.0 b |
125.4 a 0.0 b |
129.8 a 0.0 b |
129.2 a 0.0 b |
129.1 a 0.0 b |
||||||||||||
B97D3 | 40.2 a 0.0 b |
105.3 a 0.0 b |
104.5 a 0.0 b |
100.8 a 0.0 b |
103.3 a 0.0 b |
98.9 a 0.0 b |
101.6 a 0.0 b |
101.6 a 0.0 b |
||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 109.9 a 0.0 b |
36.0 a 0.0 b |
36.0 a 0.0 b |
53.9 a 0.0 b |
133.6 a 0.0 b |
134.5 a 0.0 b |
132.7 a 0.0 b |
126.3 a 0.0 b |
128.8 a 0.0 b |
134.4 a 0.0 b |
128.4 a 0.0 b |
128.3 a 0.0 b |
130.9 a 0.0 b |
0.0 b |
126.5 a 0.0 b |
130.9 a 0.0 b |
0.0 b |
||
MP2=FULL | 110.1 a 0.0 b |
36.1 a 0.0 b |
36.1 a 0.0 b |
54.0 a 0.0 b |
133.9 a 0.0 b |
134.8 a 0.0 b |
132.9 a 0.0 b |
127.2 a 0.0 b |
129.9 a 0.0 b |
136.5 a 0.0 b |
128.7 a 0.0 b |
133.8 a 0.0 b |
0.0 b |
132.5 a 0.0 b |
0.0 b |
|||||
ROMP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP3 | 137.5 a 0.0 b |
|||||||||||||||||||
MP3=FULL | 137.7 a 0.0 b |
136.5 a 0.0 b |
||||||||||||||||||
MP4 | 23.3 a 0.0 b |
114.9 a 0.0 b |
111.2 a 0.0 b |
|||||||||||||||||
B2PLYP | NC | 108.7 a 0.0 b |
||||||||||||||||||
Configuration interaction | CID | NC | NC | NC | NC | NC | ||||||||||||||
CISD | NC | NC | NC | NC | NC | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 23.9 a 0.0 b |
23.9 a 0.0 b |
39.9 a 0.0 b |
119.8 a 0.0 b |
120.2 a 0.0 b |
118.7 a 0.0 b |
114.3 a 0.0 b |
116.3 a 0.0 b |
122.6 a 0.0 b |
115.2 a 0.0 b |
120.4 a 0.0 b |
||||||||
QCISD(T) | NC | NC | NC | NC | NC | |||||||||||||||
Coupled Cluster | CCD | 38.1 a 0.0 b |
38.1 a 0.0 b |
55.7 a 0.0 b |
134.1 a 0.0 b |
134.8 a 0.0 b |
133.1 a 0.0 b |
127.7 a 0.0 b |
129.9 a 0.0 b |
135.1 a 0.0 b |
128.9 a 0.0 b |
132.5 a 0.0 b |
127.8 a 0.0 b |
132.8 a 0.0 b |
||||||
CCSD | NC | |||||||||||||||||||
CCSD(T) | NC | NC | NC | NC | NC | |||||||||||||||
CCSD(T)=FULL | 114.3 a 0.0 b |
|||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 78.9 a 0.0 b |
159.3 a 0.0 b |
64.4 a 0.0 b |
141.3 a 0.0 b |
58.0 a 0.0 b |
57.6 a 0.0 b |
143.0 a 0.0 b |
||
density functional | B3LYP | 65.7 a 0.0 b |
119.2 a 0.0 b |
53.6 a 0.0 b |
104.8 a 0.0 b |
52.3 a 0.0 b |
52.5 a 0.0 b |
105.0 a 0.0 b |
||
PBEPBE | 111.0 a 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 69.4 a 0.0 b |
145.7 a 0.0 b |
57.9 a 0.0 b |
134.3 a 0.0 b |
52.4 a 0.0 b |
52.1 a 0.0 b |
131.6 a 0.0 b |