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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 | C3H4O | 107197 | 2-Propyn-1-ol | ![]() |
|
| b | C3H4O | 9000071 | allenol | ![]() |
|
| c | C3H4O | 6004440 | Methylketene | 0.0 | ![]() |
| d | CH2CHCHO | 107028 | Acrolein | 2.0 | ![]() |
| e | C3H4O | 5009278 | Cyclopropanone | 102.0 | ![]() |
| semi-empirical | AM1 | 259.9 d |
|---|---|---|
| PM3 | 90.4 a 81.0 b 0.0 c 313.1 d 221.3 e |
|
| PM6 | 47.1 a -162.1 b 101.3 d |
|
| MNDOd | -19.8 e |
|
| composite | G1 | NC NC NC |
| G2MP2 | NC NC NC |
|
| G2 | NC NC NC |
|
| G3 | NC NC NC |
|
| G3B3 | 119.4 a 101.6 b 0.0 c 169.9 d 84.3 e |
|
| G3MP2 | 123.8 a 101.0 b 0.0 c 174.6 d 87.4 e |
|
| G4 | 94.5 a 101.2 b 0.0 c NC 81.9 e |
|
| CBS-Q | NC NC NC |
|
| molecular mechanics | MM3 | -61.6 e |
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC NC |
130.4 a 112.0 b 0.0 c 107.9 e |
NC NC |
NC NC |
148.6 a 133.0 b 0.0 c 85.9 e |
NC NC |
123.6 a 110.2 b 0.0 c 85.0 e |
NC NC |
NC NC |
NC NC |
128.7 a 117.1 b 0.0 c 93.8 e |
122.3 a 112.8 b 0.0 c 92.1 e |
NC NC |
NC NC |
NC NC |
NC |
NC NC NC |
126.0 a 0.0 c 94.4 e |
| density functional | LSDA | 142.7 b 0.0 c 44.2 e |
127.0 b 0.0 c 80.1 e |
127.0 b 0.0 c 80.1 e |
98.5 b 0.0 c 62.7 e |
114.4 b 0.0 c 59.5 e |
104.4 b 0.0 c 59.2 e |
93.6 b 0.0 c 56.9 e |
121.2 b 0.0 c 70.5 e |
105.4 b 0.0 c 68.8 e |
107.4 b 0.0 c 63.6 e |
105.6 b 0.0 c 63.9 e |
97.9 b 0.0 c 66.9 e |
92.8 b 0.0 c 59.7 e |
97.9 b 0.0 c 66.9 e |
||||
| BLYP | NC NC |
NC NC |
NC NC |
NC NC |
173.1 a 119.6 b 0.0 c 89.0 e |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC NC |
|||||
| B1B95 | 180.0 a 0.0 c 45.7 e |
178.0 a 0.0 c 87.9 e |
178.0 a 0.0 c 87.9 e |
145.1 a 0.0 c 70.7 e |
NC |
159.7 a 0.0 c 67.9 e |
144.3 a 103.5 b 0.0 c 66.5 e |
170.4 a 0.0 c 60.7 e |
154.5 a 0.0 c 76.1 e |
159.7 a 0.0 c 73.0 e |
162.6 a 0.0 c 73.3 e |
145.8 a 0.0 c 74.8 e |
141.1 a 0.0 c 68.5 e |
140.6 a 0.0 c 73.9 e |
145.8 a 0.0 c 12.3 d 74.8 e |
||||
| B3LYP | NC NC |
177.4 a 128.0 b 0.0 c 101.9 e |
NC NC |
NC NC |
167.2 a 121.3 b 0.0 c 82.9 e |
NC NC |
139.0 a 99.6 b 0.0 c 81.0 e |
NC NC |
NC NC |
157.2 a 113.7 b 0.0 c 88.4 e |
NC |
140.3 a 103.7 b 0.0 c 90.0 e |
NC |
NC NC |
NC NC |
136.0 a 100.6 b 0.0 c 90.2 e |
NC NC NC |
||
| B3LYPultrafine | NC |
0.0 c 91.3 e |
136.0 a 100.6 b 0.0 c 90.2 e |
||||||||||||||||
| B3PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC NC NC |
||||
| mPW1PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC NC |
|||||
| M06-2X | 150.1 a 113.5 b 0.0 c 85.0 e |
151.2 a 118.2 b 0.0 c 70.2 e |
NC |
NC |
NC |
||||||||||||||
| PBEPBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC NC |
|||
| PBEPBEultrafine | 0.0 c 72.4 e |
||||||||||||||||||
| PBE1PBE | 172.7 a 125.8 b 0.0 c 67.2 e |
||||||||||||||||||
| HSEh1PBE | 181.0 a 0.0 c 88.2 e |
172.4 a 0.0 c 68.6 e |
145.5 a 0.0 c 66.6 e |
147.8 a 0.0 c 76.0 e |
|||||||||||||||
| TPSSh | 177.0 a 127.7 b 0.0 c 72.6 e |
150.4 a 107.4 b 0.0 c 70.4 e |
166.5 a 120.2 b 0.0 c 77.6 e |
152.2 a 110.8 b 0.0 c 79.4 e |
|||||||||||||||
| wB97X-D | 176.0 a 131.7 b 0.0 c 89.7 e |
168.1 a 127.6 b 0.0 c 72.7 e |
141.6 a 106.8 b 0.0 c 71.1 e |
151.6 a 117.2 b 0.0 c 81.5 e |
143.6 a 111.4 b 0.0 c 79.3 e |
141.6 a 106.8 b 0.0 c 71.1 e |
145.5 a 112.6 b 0.0 c 81.3 e |
140.7 a 109.7 b 0.0 c 80.4 e |
|||||||||||
| B97D3 | 191.0 a 131.7 b 0.0 c 104.2 e |
177.9 a 123.6 b 0.0 c 83.3 e |
150.3 a 103.2 b 0.0 c 81.1 e |
161.8 a 113.3 b 0.0 c 90.8 e |
149.4 a 105.8 b 0.0 c 88.2 e |
151.8 a 106.6 b 0.0 c 89.8 e |
153.0 a 106.9 b 0.0 c 90.0 e |
146.5 a 103.2 b 0.0 c 88.8 e |
|||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC NC |
148.7 a 147.4 b 0.0 c 114.8 e |
NC NC |
NC NC |
145.0 a 135.6 b 0.0 c 76.9 e |
NC NC |
e |
153.6 a 145.6 b 0.0 c 85.9 e |
NC NC |
NC NC |
120.5 b 0.0 c 85.3 e |
NC NC |
124.0 a 0.0 c 84.4 e |
NC NC |
117.7 a 0.0 c 83.5 e |
NC NC |
||
| MP2=FULL | NC NC |
NC NC |
NC |
NC |
145.8 a 136.2 b 0.0 c 77.2 e |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
125.9 a 0.0 c 84.3 e |
NC |
NC |
|||||
| MP3 | NC |
e |
|||||||||||||||||
| MP3=FULL | 138.0 a 114.6 b 0.0 c -8.0 d 71.7 e |
118.3 a 97.7 b 0.0 c -14.1 d 71.7 e |
|||||||||||||||||
| MP4 | NC |
||||||||||||||||||
| B2PLYP | 159.5 a 128.8 b 0.0 c 82.6 e |
NC |
NC |
NC |
135.8 a 110.4 b 0.0 c 90.5 e |
NC |
|||||||||||||
| B2PLYP=FULL | NC |
NC |
NC |
||||||||||||||||
| Configuration interaction | CID | NC |
NC |
NC |
NC |
NC NC |
NC |
NC |
|||||||||||
| CISD | NC |
NC |
NC |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC |
NC NC |
NC |
NC |
NC NC |
NC |
NC |
NC NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| Coupled Cluster | CCD | NC |
NC |
NC |
NC |
135.8 a 115.4 b 0.0 c 72.5 e |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
| CCSD | NC |
NC |
NC |
||||||||||||||||
| CCSD=FULL | NC |
NC |
NC |
NC |
|||||||||||||||
| CCSD(T) | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -89925.6 b -89942.3 e |
-90125.4 b -90194.2 e |
-89973.3 b -89965.8 e |
-90186.3 b -90223.4 e |
NC NC |
NC NC |
127.5 a 115.5 b 0.0 c 94.8 e |
||
| density functional | B1B95 | 142.9 a 99.6 b 0.0 c 51.3 e |
174.4 a 127.9 b 0.0 c 0.2 d 49.8 e |
|||||||
| B3LYP | -92239.5 b -92267.6 e |
-92368.9 b -92425.8 e |
-92285.8 b -92290.0 e |
-92429.0 b -92457.5 e |
NC NC |
NC NC |
139.9 a 103.0 b 0.0 c 90.7 e |
|||
| PBEPBE | 151.9 a 104.9 b 0.0 c 78.2 e |
|||||||||
| Moller Plesset perturbation | MP2 | -90830.8 b -90865.9 e |
-91510.5 b -91590.5 e |
-90978.4 b -90991.4 e |
-91663.4 b -91714.1 e |
NC |
NC NC |
121.7 a 114.7 b 0.0 c 83.7 e |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 126.7 a 117.2 b 0.0 c 183.8 d |
128.8 a 117.3 b 0.0 c 184.5 d |
128.8 a 117.3 b 0.0 c 184.5 d 85.3 e |
||
| MP2FC// B3LYP/6-31G* | 115.9 b 0.0 c 82.9 e |
148.0 a 133.0 b 0.0 c 171.6 d |
123.7 a 116.2 b 0.0 c 169.2 d |
123.7 a 116.2 b 0.0 c 169.2 d 84.6 e |
||
| MP2FC// MP2FC/6-31G* | NC |
121.3 a 114.8 b 0.0 c 169.5 d 84.7 e |
119.0 a 0.0 c 161.4 d |
121.3 a 114.8 b 0.0 c 169.5 d 84.7 e |
||
| MP4// HF/6-31G* | 134.7 a 117.1 b 0.0 c |
NC |
136.3 a 116.5 b 0.0 c |
136.3 a 116.5 b 0.0 c 181.9 d 87.8 e |
||
| MP4// B3LYP/6-31G* | 158.2 a 133.2 b 0.0 c |
132.9 a 116.4 b 0.0 c |
132.9 a 116.4 b 0.0 c 167.4 d 87.4 e |
|||
| MP4// MP2/6-31G* | 130.9 a 115.3 b 0.0 c |
130.9 a 115.3 b 0.0 c 168.0 d 88.0 e |
||||
| Coupled Cluster | CCSD// HF/6-31G* | NC |
NC |
NC |
||
| CCSD(T)// HF/6-31G* | NC |
NC |
||||
| CCSD// B3LYP/6-31G* | 104.7 b 0.0 c 80.1 e |
NC |
||||
| CCSD(T)// B3LYP/6-31G* | 105.0 b 0.0 c |
|||||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC NC |
NC NC |
||||
| CCSD// MP2FC/6-31G* | NC |
NC |
117.4 a 0.0 c 152.4 d 81.0 e |
NC |
||
| CCSD(T)// MP2FC/6-31G* | NC |
NC |
120.7 a 0.0 c 152.8 d 83.1 e |
NC |