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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | CH2CHCHCH2 | 106990 | 1,3-Butadiene | 0.0 | ![]() |
| b | CH3CCCH3 | 503173 | 2-Butyne | 36.0 | ![]() |
| c | C4H6 | 822355 | Cyclobutene | 47.5 | ![]() |
| d | CH2CCHCH3 | 590192 | 1,2-Butadiene | 53.1 | ![]() |
| e | CHCCH2CH3 | 107006 | 1-Butyne | 56.0 | ![]() |
| f | C4H6 | 6142730 | Methylenecyclopropane | 91.3 | ![]() |
| g | C4H6 | 157335 | Bicyclo[1.1.0]butane | 107.9 | ![]() |
| h | C4H6 | 3100047 | 1-Methylcyclopropene | 134.4 | ![]() |
| semi-empirical | AM1 | 0.0 a -209.8 b -152.1 c -188.2 d 28.6 e -144.1 f 205.5 g -73.0 h |
|---|---|---|
| PM3 | 0.0 a 19.3 e 166.2 g |
|
| PM6 | 0.0 a -183.5 b -181.3 c -204.0 d -155.7 e -176.4 f -120.2 h |
|
| MNDOd | 0.0 a -17.0 b 8.6 c 19.2 d 37.4 f 103.5 h |
|
| composite | G1 | 0.0 a -220.6 b -193.5 c -204.8 d -197.3 e -167.9 f -122.4 h |
| G2MP2 | 0.0 a -219.8 b -196.7 c -205.2 d -197.8 e -170.4 f -125.3 h |
|
| G2 | 0.0 a -216.3 b -196.6 c -205.0 d -198.1 e -170.0 f -125.2 h |
|
| G3 | 0.0 a -219.0 b -194.1 c -205.8 d -198.2 e -169.3 f -131.8 g -123.6 h |
|
| G3B3 | 0.0 a -190.2 b -166.7 c -176.3 d -170.4 e -141.3 f -94.8 h |
|
| G3MP2 | 0.0 a -203.6 b -180.2 c -192.6 d -154.5 f -108.4 h |
|
| G4 | 0.0 a -201.8 b -180.7 c -187.9 d -181.6 e -154.1 f -108.2 h |
|
| CBS-Q | 0.0 a -236.8 b -196.0 c -211.8 d -202.4 e -171.3 f -134.8 g -125.8 h |
|
| Group additivity | gaw | 0.0 a 130.0 h |
| molecular mechanics | DREIDING | h |
| MM3 | 0.0 a 42.3 b 50.8 c -404.2 d -80.0 f -74.0 h |
| 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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 32.3 b 67.2 c 53.8 d 92.3 f 142.0 h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 32.4 b 66.9 c 54.0 d 92.6 f 142.5 h |
||
| density functional | LSDA | c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 35.3 b 24.1 c 38.5 d 51.0 f 102.6 h |
||
| BLYP | b c d f h |
b c f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 49.6 b 68.1 c 47.0 d 89.1 f 140.1 h |
0.0 a 39.8 b 73.9 c 42.1 d 89.9 f 138.6 h |
||||
| B1B95 | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 31.5 b 37.0 c 41.0 d 59.9 f 107.6 h |
|||
| B3LYP | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 37.7 b 65.1 c 44.1 d 83.5 f 133.4 h |
d |
b c d f h |
b c d f h |
b c d f h |
0.0 a 37.3 b 64.8 c 43.9 d 83.8 f 133.6 h |
|
| B3LYPultrafine | b c d f h |
||||||||||||||||
| B3PW91 | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 41.1 b 39.3 c 45.1 d 66.5 f 117.2 h |
0.0 a 33.2 b 44.1 c 41.3 d 66.6 f 115.6 h |
|||
| mPW1PW91 | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 33.5 b 39.9 c 42.1 d 64.3 f 113.6 h |
|||
| PBEPBE | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 37.2 b 45.0 c 40.0 d 65.8 f 114.3 h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
0.0 a 36.8 b 44.7 c 39.9 d 66.2 f 114.5 h |
|
| 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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
| Moller Plesset perturbation | MP2 | b c d f h |
b c d f h |
b c d f h |
c d f h |
b c d f h |
b c d f h |
b h |
b c d f h |
b |
b c d f h |
0.0 a 22.8 b 40.7 c 51.4 d 73.7 f 116.1 h |
|||||
| MP2=FULL | b c d f h |
b h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
||||||||||
| MP3 | b c d f h |
||||||||||||||||
| MP4 | 0.0 a 45.1 c 49.5 d 77.9 f |
||||||||||||||||
| Configuration interaction | CID | b c d f h |
|||||||||||||||
| CISD | b c d f h |
||||||||||||||||
| 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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
| Quadratic configuration interaction | QCISD | b c d f h |
b h |
c d f h |
b c d f |
b c d f h |
b c d f |
||||||||||
| Coupled Cluster | CCD | b |
|||||||||||||||
| CCSD(T) | c d |
||||||||||||||||
| 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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
| density functional | B1B95 | 0.0 a 62.3 b 30.7 c 56.7 d 73.1 f 132.4 h |
0.0 a 60.4 b 10.9 c 53.3 d 53.4 f 99.0 h |
||||
| B3LYP | b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
b c d f h |
|
| Moller Plesset perturbation | MP2 | c d f h |
b c d f h |
c d f h |
c d f h |
b c d f h |
b c d f h |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -217.0 b -199.0 c 1501.8 d -169.6 f -126.3 h |
0.0 a -212.5 b -203.6 c -188.6 d -167.0 f -123.1 h |
0.0 a -216.6 b -200.0 c -190.8 d -168.5 f -124.9 h |
0.0 a -271.2 b -270.8 c -252.2 d 138.7 f -193.0 h |
0.0 a -216.6 b -200.0 c -190.8 d -168.5 f -124.9 h |
| MP2FC// B3LYP/6-31G* | NC NC NC NC NC |
0.0 a -198.0 b -186.6 c -170.5 d -149.2 f -107.2 h |
0.0 a -201.3 b -183.6 c -172.8 d -151.0 f -108.3 h |
0.0 a -189.4 b -180.1 c -166.8 d -144.7 f -99.1 h |
0.0 a -201.3 b -183.6 c -172.8 d -151.0 f -108.3 h |
|
| MP2FC// MP2FC/6-31G* | 0.0 a -204.3 b -184.3 c -174.7 d -153.1 f -110.7 h |
0.0 a -201.9 b -187.8 c -172.1 d -149.6 f |
0.0 a -204.1 b -185.3 c -174.3 d -152.1 f -109.6 h |
0.0 a -193.5 b -181.2 c -168.5 d -145.0 f -100.0 h |
0.0 a -204.1 b -185.3 c -174.3 d -152.1 f -109.6 h |
|
| MP4// HF/6-31G* | 0.0 a -209.9 b -192.6 c -192.1 d -162.8 f -116.6 h |
0.0 a -202.8 b -195.6 c -189.2 d -160.3 f -111.2 h |
0.0 a -209.1 b -192.7 c -191.5 d -161.4 f -114.7 h |
0.0 a -209.1 b -192.7 c -191.5 d -161.4 f -114.7 h |
||
| MP4// B3LYP/6-31G* | 0.0 a -188.6 b -178.8 c -171.2 d -142.0 f -96.7 h |
0.0 a -193.2 b -176.2 c -173.6 d -144.1 f -98.2 h |
0.0 a -193.2 b -176.2 c -173.6 d -144.1 f -98.2 h |
|||
| MP4// MP2/6-31G* | 0.0 a -193.8 b -178.0 c -176.3 d -147.6 f -99.5 h |
0.0 a -196.0 b -177.6 c -175.2 d -145.0 f -99.3 h |
0.0 a -196.0 b -177.6 c -175.2 d -145.0 f -99.3 h |
|||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -200.8 b -194.6 c -188.7 d -159.0 f -109.8 h |
0.0 a -206.1 b -191.5 c -191.1 d -160.7 f -112.1 h |
0.0 a -206.1 b -191.5 c -191.1 d -160.7 f -112.1 h |
||
| CCSD(T)// HF/6-31G* | 0.0 a -198.0 b -193.4 c -188.0 d -157.0 f -108.4 h |
0.0 a -203.1 b -190.8 c -190.5 d -159.1 f -111.0 h |
0.0 a -203.1 b -190.8 c -190.5 d -159.1 f -111.0 h |
|||
| CCSD// B3LYP/6-31G* | NC NC NC NC NC |
0.0 a -184.7 b -177.9 c -142.0 f -93.9 h |
||||
| CCSD(T)// B3LYP/6-31G* | NC NC NC NC NC |
0.0 a -181.8 b -176.2 c -170.1 d -139.4 f -92.4 h |
||||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC NC NC NC |
NC NC NC NC |
||||
| CCSD// MP2FC/6-31G* | 0.0 a -191.7 b -177.6 c -175.8 d -146.7 f -98.7 h |
0.0 a -187.7 b -178.8 c -172.9 d -142.3 f |
0.0 a -191.1 b -177.1 c -175.4 d -145.2 f -96.7 h |
0.0 a -181.4 b -174.8 c -170.1 d -139.4 f -89.1 h |
0.0 a -191.1 b -177.1 c -175.4 d -145.2 f -96.7 h |
|
| CCSD(T)// MP2FC/6-31G* | 0.0 a -189.2 b -175.7 c -174.7 d -144.1 f -97.1 h |
0.0 a -185.3 b -177.0 c -171.8 d -139.5 f |
0.0 a -188.6 b -175.6 c -174.2 d -142.8 f |
0.0 a -178.6 b -173.0 c -169.0 d -136.7 f -87.3 h |
0.0 a -188.6 b -175.6 c -174.2 d -142.8 f |