Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | H2O2 | 7722841 | Hydrogen peroxide | 0.0 | |
b | H2OO | 171363090 | water oxide |
composite | CBS-Q | 0.0 a 195.6 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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 250.4 b |
0.0 a 126.4 b |
0.0 a 126.4 b |
0.0 a 96.1 b |
0.0 a 165.8 b |
0.0 a 164.9 b |
0.0 a 158.0 b |
0.0 a 160.5 b |
0.0 a 164.5 b |
0.0 a 171.6 b |
0.0 a 166.5 b |
0.0 a 162.1 b |
0.0 a 161.1 b |
0.0 a 167.4 b |
0.0 a 167.0 b |
0.0 a 160.8 b |
0.0 a 165.0 b |
0.0 a 166.2 b |
0.0 a 160.8 b |
0.0 a 165.2 b |
density functional | BLYP | 0.0 a 288.5 b |
0.0 a 196.5 b |
0.0 a 214.7 b |
0.0 a 213.3 b |
0.0 a 191.5 b |
0.0 a 202.9 b |
0.0 a 203.9 b |
0.0 a 212.6 b |
0.0 a 190.5 b |
0.0 a 196.7 b |
0.0 a 209.4 b |
0.0 a 198.9 b |
0.0 a 189.7 b |
0.0 a 189.5 b |
0.0 a 189.0 b |
0.0 a 189.5 b |
||||
B1B95 | 0.0 a 322.4 b |
0.0 a 205.7 b |
0.0 a 205.7 b |
0.0 a 180.7 b |
0.0 a 211.8 b |
0.0 a 211.8 b |
0.0 a 193.9 b |
0.0 a 201.7 b |
0.0 a 204.4 b |
0.0 a 211.0 b |
0.0 a 193.8 b |
0.0 a 198.3 b |
0.0 a 209.3 b |
0.0 a 200.2 b |
0.0 a 192.9 b |
0.0 a 192.9 b |
0.0 a 193.0 b |
||||
B3LYP | 0.0 a 315.9 b |
0.0 a 207.0 b |
0.0 a 207.0 b |
0.0 a 181.5 b |
0.0 a 209.2 b |
0.0 a 208.4 b |
0.0 a 189.4 b |
0.0 a 198.3 b |
0.0 a 200.5 b |
0.0 a 208.4 b |
0.0 a 189.7 b |
0.0 a 193.8 b |
0.0 a 205.6 b |
0.0 a 196.4 b |
0.0 a 193.1 b |
0.0 a 188.6 b |
0.0 a 188.7 b |
0.0 a 189.4 b |
0.0 a 188.0 b |
0.0 a 188.8 b |
|
B3LYPultrafine | 0.0 a 206.9 b |
0.0 a 209.2 b |
0.0 a 208.4 b |
0.0 a 189.4 b |
0.0 a 198.3 b |
0.0 a 208.4 b |
0.0 a 189.7 b |
0.0 a 193.8 b |
0.0 a 205.6 b |
0.0 a 196.4 b |
0.0 a 188.6 b |
0.0 a 188.7 b |
0.0 a 188.0 b |
0.0 a 188.8 b |
|||||||
B3PW91 | 0.0 a 320.7 b |
0.0 a 210.9 b |
0.0 a 210.9 b |
0.0 a 185.8 b |
0.0 a 214.0 b |
0.0 a 213.3 b |
0.0 a 195.7 b |
0.0 a 204.0 b |
0.0 a 206.5 b |
0.0 a 213.1 b |
0.0 a 195.5 b |
0.0 a 200.4 b |
0.0 a 211.7 b |
0.0 a 202.2 b |
0.0 a 194.7 b |
0.0 a 194.7 b |
0.0 a 194.1 b |
0.0 a 194.8 b |
|||
mPW1PW91 | 0.0 a 323.5 b |
0.0 a 208.0 b |
0.0 a 207.9 b |
0.0 a 182.8 b |
0.0 a 213.2 b |
0.0 a 212.5 b |
0.0 a 195.2 b |
0.0 a 203.3 b |
0.0 a 206.0 b |
0.0 a 212.6 b |
0.0 a 195.4 b |
0.0 a 200.1 b |
0.0 a 210.8 b |
0.0 a 201.9 b |
0.0 a 194.2 b |
0.0 a 194.5 b |
0.0 a 193.7 b |
0.0 a 194.7 b |
|||
M06-2X | 0.0 a 325.6 b |
0.0 a 205.9 b |
0.0 a 206.0 b |
0.0 a 177.2 b |
0.0 a 209.5 b |
0.0 a 208.9 b |
0.0 a 193.0 b |
0.0 a 200.9 b |
0.0 a 203.8 b |
0.0 a 209.8 b |
0.0 a 194.1 b |
0.0 a 196.6 b |
0.0 a 209.1 b |
0.0 a 198.3 b |
0.0 a 193.7 b |
0.0 a 191.2 b |
0.0 a 193.1 b |
0.0 a 191.4 b |
|||
PBEPBE | 0.0 a 291.2 b |
0.0 a 203.0 b |
0.0 a 221.9 b |
0.0 a 220.9 b |
0.0 a 199.1 b |
0.0 a 210.5 b |
0.0 a 212.2 b |
0.0 a 219.5 b |
0.0 a 197.5 b |
0.0 a 204.7 b |
0.0 a 218.1 b |
0.0 a 206.4 b |
0.0 a 196.7 b |
0.0 a 196.6 b |
0.0 a 196.1 b |
0.0 a 196.6 b |
|||||
PBEPBEultrafine | 0.0 a 221.9 b |
0.0 a 220.9 b |
0.0 a 199.1 b |
0.0 a 210.5 b |
0.0 a 219.5 b |
0.0 a 197.5 b |
0.0 a 204.7 b |
0.0 a 218.1 b |
0.0 a 206.4 b |
0.0 a 196.7 b |
0.0 a 196.6 b |
0.0 a 196.1 b |
0.0 a 196.6 b |
||||||||
PBE1PBE | 0.0 a 325.5 b |
0.0 a 184.3 b |
0.0 a 214.8 b |
0.0 a 214.8 b |
0.0 a 196.4 b |
0.0 a 204.8 b |
0.0 a 207.6 b |
0.0 a 213.9 b |
0.0 a 196.4 b |
0.0 a 201.3 b |
0.0 a 212.2 b |
0.0 a 203.2 b |
0.0 a 195.3 b |
0.0 a 195.5 b |
0.0 a 194.7 b |
0.0 a 195.6 b |
|||||
HSEh1PBE | 0.0 a 324.3 b |
0.0 a 208.4 b |
0.0 a 208.4 b |
0.0 a 183.2 b |
0.0 a 213.8 b |
0.0 a 213.1 b |
0.0 a 195.4 b |
0.0 a 203.6 b |
0.0 a 206.3 b |
0.0 a 213.1 b |
0.0 a 195.5 b |
0.0 a 200.0 b |
0.0 a 211.2 b |
0.0 a 202.1 b |
0.0 a 194.3 b |
0.0 a 194.7 b |
0.0 a 193.8 b |
0.0 a 194.7 b |
|||
TPSSh | 0.0 a 317.4 b |
0.0 a 211.4 b |
0.0 a 211.4 b |
0.0 a 187.6 b |
0.0 a 210.8 b |
0.0 a 209.9 b |
0.0 a 191.7 b |
0.0 a 201.0 b |
0.0 a 202.7 b |
0.0 a 209.7 b |
0.0 a 191.4 b |
0.0 a 196.7 b |
0.0 a 207.8 b |
0.0 a 198.2 b |
0.0 a 195.0 b |
0.0 a 190.2 b |
0.0 a 190.8 b |
0.0 a 191.5 b |
0.0 a 189.8 b |
0.0 a 190.9 b |
|
wB97X-D | 0.0 a 325.2 b |
0.0 a 204.5 b |
0.0 a 204.5 b |
0.0 a 179.1 b |
0.0 a 212.8 b |
0.0 a 212.3 b |
0.0 a 194.9 b |
0.0 a 202.9 b |
0.0 a 205.6 b |
0.0 a 212.6 b |
0.0 a 195.1 b |
0.0 a 199.6 b |
0.0 a 201.9 b |
0.0 a 198.7 b |
0.0 a 194.3 b |
0.0 a 194.3 b |
0.0 a 195.5 b |
0.0 a 193.7 b |
0.0 a 194.6 b |
||
B97D3 | 0.0 a 290.4 b |
0.0 a 197.4 b |
0.0 a 216.9 b |
0.0 a 215.9 b |
0.0 a 195.6 b |
0.0 a 206.5 b |
0.0 a 208.1 b |
0.0 a 215.4 b |
0.0 a 194.9 b |
0.0 a 201.3 b |
0.0 a 213.4 b |
0.0 a 203.1 b |
0.0 a 199.3 b |
0.0 a 193.8 b |
0.0 a 194.2 b |
0.0 a 194.9 b |
0.0 a 193.3 b |
0.0 a 194.3 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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 292.8 b |
0.0 a 209.9 b |
0.0 a 209.9 b |
0.0 a 194.3 b |
0.0 a 222.8 b |
0.0 a 224.5 b |
0.0 a 211.3 b |
0.0 a 216.8 b |
0.0 a 224.1 b |
0.0 a 223.9 b |
0.0 a 210.5 b |
0.0 a 218.0 b |
0.0 a 223.7 b |
0.0 a 218.6 b |
0.0 a 214.1 b |
0.0 a 209.3 b |
0.0 a 210.1 b |
0.0 a 210.4 b |
0.0 a 208.6 b |
0.0 a 210.2 b |
MP2=FULL | 0.0 a 292.7 b |
0.0 a 209.9 b |
0.0 a 209.9 b |
0.0 a 194.2 b |
0.0 a 222.9 b |
0.0 a 224.6 b |
0.0 a 211.4 b |
0.0 a 217.0 b |
0.0 a 224.4 b |
0.0 a 224.2 b |
0.0 a 210.7 b |
0.0 a 218.1 b |
0.0 a 223.8 b |
0.0 a 219.2 b |
0.0 a 214.3 b |
0.0 a 209.3 b |
0.0 a 210.8 b |
0.0 a 210.7 b |
0.0 a 208.6 b |
0.0 a 210.7 b |
|
MP3 | 0.0 a 211.4 b |
0.0 a 199.3 b |
0.0 a 205.4 b |
0.0 a 212.7 b |
0.0 a 206.1 b |
0.0 a 197.0 b |
0.0 a 198.3 b |
||||||||||||||
MP3=FULL | 0.0 a 197.2 b |
0.0 a 197.2 b |
0.0 a 174.0 b |
0.0 a 211.5 b |
0.0 a 213.0 b |
0.0 a 199.5 b |
0.0 a 205.8 b |
0.0 a 213.0 b |
0.0 a 213.2 b |
0.0 a 199.8 b |
0.0 a 205.7 b |
0.0 a 212.8 b |
0.0 a 207.2 b |
0.0 a 197.6 b |
0.0 a 199.3 b |
0.0 a 197.1 b |
0.0 a 199.4 b |
||||
MP4 | 0.0 a 202.3 b |
0.0 a 207.6 b |
0.0 a 211.7 b |
0.0 a 198.1 b |
0.0 a 205.4 b |
0.0 a 208.8 b |
0.0 a 205.9 b |
0.0 a 197.4 b |
0.0 a 193.2 b |
0.0 a 197.6 b |
|||||||||||
MP4=FULL | 0.0 a 202.3 b |
0.0 a 207.8 b |
0.0 a 212.0 b |
0.0 a 198.6 b |
0.0 a 208.9 b |
0.0 a 206.8 b |
0.0 a 193.8 b |
0.0 a 198.5 b |
0.0 a 193.3 b |
0.0 a 198.5 b |
|||||||||||
B2PLYP | 0.0 a 311.5 b |
0.0 a 202.3 b |
0.0 a 202.3 b |
0.0 a 179.2 b |
0.0 a 208.9 b |
0.0 a 208.9 b |
0.0 a 192.3 b |
0.0 a 200.5 b |
0.0 a 204.4 b |
0.0 a 209.1 b |
0.0 a 193.1 b |
0.0 a 198.1 b |
0.0 a 206.8 b |
0.0 a 200.2 b |
0.0 a 191.0 b |
0.0 a 192.2 b |
0.0 a 190.4 b |
0.0 a 192.2 b |
|||
B2PLYP=FULL | 0.0 a 311.5 b |
0.0 a 202.3 b |
0.0 a 202.3 b |
0.0 a 179.2 b |
0.0 a 208.9 b |
0.0 a 208.9 b |
0.0 a 192.3 b |
0.0 a 200.5 b |
0.0 a 204.5 b |
0.0 a 209.2 b |
0.0 a 193.2 b |
0.0 a 198.1 b |
0.0 a 206.9 b |
0.0 a 200.4 b |
0.0 a 191.0 b |
0.0 a 192.5 b |
0.0 a 190.4 b |
0.0 a 192.5 b |
|||
B2PLYP=FULLultrafine | 0.0 a 208.9 b |
0.0 a 192.5 b |
|||||||||||||||||||
Configuration interaction | CID | 0.0 a 188.7 b |
0.0 a 188.7 b |
0.0 a 164.5 b |
0.0 a 204.0 b |
0.0 a 199.3 b |
0.0 a 194.9 b |
0.0 a 204.6 b |
0.0 a 200.2 b |
0.0 a 191.3 b |
0.0 a 193.6 b |
||||||||||
CISD | 0.0 a 187.3 b |
0.0 a 187.3 b |
0.0 a 161.6 b |
0.0 a 200.6 b |
0.0 a 196.7 b |
0.0 a 192.6 b |
0.0 a 201.8 b |
0.0 a 198.2 b |
0.0 a 187.8 b |
0.0 a 191.4 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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 195.5 b |
0.0 a 195.5 b |
0.0 a 170.3 b |
0.0 a 202.1 b |
0.0 a 203.7 b |
0.0 a 189.7 b |
0.0 a 198.4 b |
0.0 a 205.2 b |
0.0 a 204.0 b |
0.0 a 191.5 b |
0.0 a 198.3 b |
0.0 a 203.7 b |
0.0 a 198.8 b |
0.0 a 187.2 b |
0.0 a 190.2 b |
0.0 a 186.7 b |
0.0 a 190.4 b |
|||
QCISD(T) | 0.0 a 204.4 b |
0.0 a 200.9 b |
0.0 a 192.4 b |
0.0 a 200.7 b |
0.0 a 206.0 b |
0.0 a 201.3 b |
0.0 a 187.7 b |
0.0 a 191.1 b |
0.0 a 187.1 b |
0.0 a 191.3 b |
|||||||||||
QCISD(T)=FULL | 0.0 a 204.6 b |
0.0 a 191.0 b |
0.0 a 192.9 b |
0.0 a 206.1 b |
0.0 a 202.2 b |
0.0 a 196.8 b |
0.0 a 187.9 b |
0.0 a 192.4 b |
0.0 a 192.8 b |
0.0 a 187.2 b |
0.0 a 192.4 b |
||||||||||
Coupled Cluster | CCD | 0.0 a 198.6 b |
0.0 a 198.6 b |
0.0 a 175.7 b |
0.0 a 209.1 b |
0.0 a 210.4 b |
0.0 a 197.8 b |
0.0 a 204.2 b |
0.0 a 210.9 b |
0.0 a 210.1 b |
0.0 a 198.0 b |
0.0 a 204.1 b |
0.0 a 209.9 b |
0.0 a 204.4 b |
0.0 a 195.7 b |
0.0 a 196.8 b |
0.0 a 195.2 b |
0.0 a 197.0 b |
|||
CCSD | 0.0 a 204.1 b |
0.0 a 205.8 b |
0.0 a 191.8 b |
0.0 a 200.0 b |
0.0 a 207.0 b |
0.0 a 205.7 b |
0.0 a 193.0 b |
0.0 a 200.0 b |
0.0 a 205.8 b |
0.0 a 200.3 b |
0.0 a 195.9 b |
0.0 a 189.3 b |
0.0 a 191.6 b |
0.0 a 188.8 b |
0.0 a 191.8 b |
||||||
CCSD=FULL | 0.0 a 204.3 b |
0.0 a 206.2 b |
0.0 a 193.6 b |
0.0 a 200.2 b |
0.0 a 205.9 b |
0.0 a 201.4 b |
0.0 a 196.5 b |
0.0 a 189.4 b |
0.0 a 193.0 b |
0.0 a 188.9 b |
0.0 a 193.1 b |
||||||||||
CCSD(T) | 0.0 a 204.9 b |
0.0 a 206.7 b |
0.0 a 191.5 b |
0.0 a 201.3 b |
0.0 a 208.5 b |
0.0 a 206.3 b |
0.0 a 193.0 b |
0.0 a 201.2 b |
0.0 a 206.6 b |
0.0 a 201.8 b |
0.0 a 196.7 b |
0.0 a 188.5 b |
0.0 a 191.7 b |
0.0 a 192.4 b |
0.0 a 188.0 b |
0.0 a 191.9 b |
|||||
CCSD(T)=FULL | 0.0 a 205.1 b |
0.0 a 193.6 b |
0.0 a 201.5 b |
0.0 a 202.7 b |
0.0 a 197.2 b |
0.0 a 188.6 b |
0.0 a 193.0 b |
0.0 a 193.2 b |
0.0 a 188.2 b |
0.0 a 193.1 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-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 159.3 b |
0.0 a 98.5 b |
0.0 a 157.8 b |
0.0 a 96.8 b |
0.0 a 96.9 b |
0.0 a 166.4 b |
|||
density functional | BLYP | 0.0 a 195.5 b |
||||||||
B1B95 | 0.0 a 197.6 b |
|||||||||
B3LYP | 0.0 a 169.0 b |
0.0 a 193.4 b |
0.0 a 164.3 b |
0.0 a 189.3 b |
0.0 a 173.4 b |
0.0 a 173.4 b |
0.0 a 193.5 b |
|||
B3LYPultrafine | 0.0 a 193.5 b |
|||||||||
B3PW91 | 0.0 a 199.5 b |
|||||||||
mPW1PW91 | 0.0 a 199.4 b |
|||||||||
M06-2X | 0.0 a 195.9 b |
|||||||||
PBEPBE | 0.0 a 203.0 b |
|||||||||
PBEPBEultrafine | 0.0 a 203.0 b |
|||||||||
PBE1PBE | 0.0 a 200.4 b |
|||||||||
HSEh1PBE | 0.0 a 199.4 b |
|||||||||
TPSSh | 0.0 a 195.6 b |
|||||||||
wB97X-D | 0.0 a 168.2 b |
0.0 a 196.9 b |
0.0 a 193.5 b |
0.0 a 173.3 b |
0.0 a 173.4 b |
0.0 a 199.2 b |
||||
B97D3 | 0.0 a 199.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 188.4 b |
0.0 a 214.4 b |
0.0 a 186.1 b |
0.0 a 211.0 b |
0.0 a 190.8 b |
0.0 a 191.0 b |
0.0 a 215.9 b |
||
MP2=FULL | 0.0 a 216.0 b |
|||||||||
MP3 | 0.0 a 203.5 b |
|||||||||
MP3=FULL | 0.0 a 203.9 b |
|||||||||
MP4 | 0.0 a 203.2 b |
|||||||||
MP4=FULL | 0.0 a 203.6 b |
|||||||||
B2PLYP | 0.0 a 197.4 b |
|||||||||
B2PLYP=FULL | 0.0 a 197.5 b |
|||||||||
Configuration interaction | CID | 0.0 a 197.9 b |
||||||||
CISD | 0.0 a 195.8 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 196.1 b |
||||||||
QCISD(T) | 0.0 a 198.3 b |
|||||||||
QCISD(T)=FULL | 0.0 a 198.7 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 201.9 b |
||||||||
CCSD | 0.0 a 197.6 b |
|||||||||
CCSD=FULL | 0.0 a 198.1 b |
|||||||||
CCSD(T) | 0.0 a 198.8 b |
|||||||||
CCSD(T)=FULL | 0.0 a 199.2 b |