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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 | C4H4 | 157391 | Tetrahedrane | ![]() |
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b | C2H3CCH | 689974 | 1-Buten-3-yne | ![]() |
|
c | C4H4 | 1120532 | cyclobutadiene | ![]() |
|
d | H2CCCCH2 | 2873509 | Butatriene | ![]() |
composite | G1 | NC NC NC |
---|---|---|
G2MP2 | NC NC NC |
|
G3 | 0.0 a -107.2 c |
|
G3B3 | 0.0 a -253.2 b -107.4 c -223.0 d |
|
CBS-Q | 0.0 a -104.3 c |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -260.4 b -105.8 c -179.2 d |
0.0 a -388.3 b -166.7 c -346.4 d |
0.0 a -388.3 b -166.7 c -346.4 d |
0.0 a -386.3 b -176.4 c -345.9 d |
0.0 a -285.3 b -109.5 c -241.9 d |
0.0 a -281.2 b -106.5 c -237.7 d |
0.0 a -286.1 b -110.4 c -241.3 d |
0.0 a -297.9 b -117.4 c -253.2 d |
0.0 a -292.5 b -111.9 c -246.0 d |
0.0 a -282.7 b -105.3 c -240.7 d |
0.0 a -289.4 b -244.4 d |
0.0 a -300.9 b -115.6 c -254.6 d |
0.0 a -285.5 b -113.1 c -242.1 d |
0.0 a -292.3 b -111.7 c -247.0 d |
0.0 a -111.9 c |
0.0 a -287.2 b -116.2 c -243.4 d |
0.0 a -292.5 b -112.8 c -247.3 d |
0.0 a -112.5 c |
NC NC |
0.0 a -292.4 b -112.5 c -247.2 d |
density functional | LSDA | 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 NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||||
BLYP | 0.0 a -253.7 b -137.1 c -239.1 d |
0.0 a -348.8 b -167.5 c -346.0 d |
0.0 a -348.8 b -167.5 c -346.0 d |
0.0 a -340.2 b -162.8 c -340.2 d |
0.0 a -266.0 b -109.9 c -268.5 d |
0.0 a -263.0 b -107.9 c -264.8 d |
0.0 a -266.9 b -109.0 c -265.8 d |
0.0 a -283.7 b -116.1 c -282.4 d |
0.0 a -278.6 b -111.7 c -275.4 d |
0.0 a -267.3 b -104.2 c -269.2 d |
0.0 a -113.2 c |
0.0 a -264.9 b -110.9 c -263.3 d |
0.0 a -279.8 b -110.6 c -276.9 d |
0.0 a -267.1 b -263.5 d |
NC NC |
||||||
B1B95 | 0.0 a -189.0 b -82.7 c -161.0 d |
0.0 a -288.2 b -115.4 c -275.7 d |
0.0 a -288.2 b -115.4 c |
0.0 a -280.4 b -114.3 c -271.0 d |
0.0 a -181.4 b -49.1 c -172.7 d |
0.0 a -203.7 b -49.1 c -195.8 d |
0.0 a -186.5 b -47.5 c -176.4 d |
0.0 a -202.5 b -55.7 c -191.9 d |
0.0 a -196.7 b -50.6 c -184.5 d |
0.0 a -184.2 b -43.2 c -176.2 d |
0.0 a -52.5 c |
0.0 a -184.5 b -50.6 c -174.5 d |
0.0 a -189.4 b -48.8 c |
0.0 a -181.3 b -51.4 c |
0.0 a -188.9 b -48.9 c |
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B3LYP | 0.0 a -240.6 b -122.8 c -213.1 d |
0.0 a -341.5 b -157.5 c -330.4 d |
0.0 a -341.5 b -157.5 c -330.4 d |
0.0 a -333.3 b -155.9 c -324.8 d |
0.0 a -251.6 b -98.3 c -245.0 d |
0.0 a -248.4 b -96.1 c -241.1 d |
0.0 a -252.3 b -97.7 c -242.6 d |
0.0 a -268.9 b -104.9 c -258.8 d |
0.0 a -263.6 b -100.1 c -251.7 d |
0.0 a -252.3 b -92.4 c -245.4 d |
0.0 a -261.1 b -249.6 d |
0.0 a -268.8 b -102.0 c -257.0 d |
0.0 a -250.8 b -99.8 c -240.8 d |
0.0 a -264.3 b -98.9 c -252.8 d |
0.0 a -98.1 c |
0.0 a -253.5 b -100.5 c -243.2 d |
0.0 a -263.8 b -99.1 c -251.9 d |
0.0 a -98.5 c |
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B3LYPultrafine | 0.0 a -251.6 b -98.4 c -245.1 d |
0.0 a -242.7 d |
0.0 a -99.9 c |
0.0 a -99.0 c -252.8 d |
0.0 a -100.6 c |
0.0 a -263.9 b -99.1 c -252.0 d |
|||||||||||||||
B3PW91 | 0.0 a -209.1 b -101.0 c |
0.0 a -301.0 b -131.3 c -290.0 d |
0.0 a -301.0 b -131.3 c -290.0 d |
0.0 a -293.7 b -130.2 c -285.6 d |
0.0 a -207.4 b -69.4 c -201.4 d |
0.0 a -203.9 b -66.9 c -197.3 d |
0.0 a -206.4 b -68.0 c -197.6 d |
0.0 a -221.7 b -75.4 c -212.5 d |
0.0 a -216.2 b -70.4 c -205.3 d |
0.0 a -206.8 b -64.5 c -200.0 d |
0.0 a -72.7 c |
0.0 a -205.4 b -70.9 c -196.6 d |
0.0 a -216.3 b -69.3 c -205.9 d |
0.0 a -207.7 b -198.3 d |
0.0 a -215.7 b |
NC NC |
|||||
mPW1PW91 | 0.0 a -202.8 b -172.9 d |
0.0 a -291.5 b -278.3 d |
0.0 a -295.2 b -282.0 d |
0.0 a -288.8 b -278.5 d |
0.0 a -196.9 b -188.5 d |
0.0 a -193.3 b -184.3 d |
0.0 a -196.2 b -184.9 d |
0.0 a -211.0 b -199.6 d |
0.0 a -209.1 b -195.9 d |
0.0 a -199.7 b -190.5 d |
0.0 a -195.0 b -183.9 d |
0.0 a -205.8 b -193.1 d |
0.0 a -201.1 b -189.4 d |
NC NC |
|||||||
M06-2X | 0.0 a -75.8 c |
0.0 a -119.2 c |
0.0 a -295.7 b -119.3 c -268.5 d |
0.0 a -114.6 c |
0.0 a -186.9 b -41.9 c -164.8 d |
0.0 a -38.9 c |
0.0 a -39.8 c |
0.0 a -48.7 c |
0.0 a -42.8 c |
0.0 a -184.9 b -34.6 c |
0.0 a -45.9 c |
0.0 a -43.5 c |
0.0 a -195.2 b -41.5 c |
0.0 a -43.8 c |
0.0 a -195.1 b -41.7 c |
||||||
PBEPBE | 0.0 a -203.3 b -102.5 c -189.8 d |
0.0 a -289.0 b -128.8 c -286.4 d |
0.0 a -289.0 b -128.8 c -286.4 d |
0.0 a -282.4 b -125.2 c -283.0 d |
0.0 a -199.9 b -66.6 c -203.2 d |
0.0 a -196.6 b -64.2 c -199.0 d |
0.0 a -199.4 b -64.9 c -199.1 d |
0.0 a -214.1 b -72.1 c -213.9 d |
0.0 a -208.7 b -67.4 c -206.7 d |
0.0 a -198.6 b -61.3 c -200.7 d |
0.0 a -69.3 c |
0.0 a -197.4 b -67.3 c -197.2 d |
0.0 a -209.0 b -66.2 c -207.2 d |
0.0 a -199.7 b -67.7 c -199.2 d |
0.0 a -208.1 b -66.0 c -205.9 d |
NC NC |
|||||
PBEPBEultrafine | 0.0 a -199.9 b -66.6 c -203.2 d |
0.0 a -67.2 c |
0.0 a -66.2 c |
0.0 a -67.6 c |
0.0 a -66.0 c |
||||||||||||||||
PBE1PBE | 0.0 a -90.2 c |
0.0 a -121.8 c |
0.0 a -121.8 c |
0.0 a -122.0 c |
0.0 a -190.3 b -58.4 c -182.0 d |
0.0 a -58.4 c |
0.0 a -57.0 c |
0.0 a -64.4 c |
0.0 a -59.3 c |
0.0 a -53.2 c |
0.0 a -61.8 c |
0.0 a -59.8 c |
0.0 a -58.2 c |
0.0 a -60.9 c |
0.0 a -58.3 c |
||||||
HSEh1PBE | 0.0 a -91.1 c |
0.0 a -291.2 b -122.6 c -279.1 d |
0.0 a -122.6 c |
0.0 a -122.8 c |
0.0 a -193.6 b -58.6 c -186.1 d |
0.0 a -56.0 c |
0.0 a -192.9 b -182.6 d |
0.0 a -64.7 c |
0.0 a -59.6 c |
0.0 a -53.2 c |
0.0 a -62.0 c |
0.0 a -60.0 c |
0.0 a -202.2 b -58.3 c -190.4 d |
0.0 a -61.1 c |
0.0 a -58.3 c |
||||||
TPSSh | 0.0 a -203.0 b -67.1 c -198.9 d |
0.0 a -201.9 b -65.5 c -194.9 d |
0.0 a -203.0 b -62.9 c -198.3 d |
0.0 a -212.4 b -67.4 c -204.2 d |
|||||||||||||||||
wB97X-D | 0.0 a -309.5 b -139.2 c -286.5 d |
0.0 a -221.3 b -86.7 c -203.2 d |
0.0 a -221.6 b -85.9 c -200.7 d |
0.0 a -231.5 b -88.3 c -208.4 d |
0.0 a -236.3 b -89.3 c -213.8 d |
0.0 a -225.1 b -89.4 c -204.3 d |
0.0 a -231.5 b -87.1 c -208.9 d |
0.0 a -231.3 b -87.3 c -208.4 d |
|||||||||||||
B97D3 | 0.0 a -334.5 b -156.6 c -328.6 d |
0.0 a -236.3 b -84.3 c -235.7 d |
0.0 a -235.6 b -82.8 c -231.6 d |
0.0 a -244.3 b -84.9 c -238.9 d |
0.0 a -240.2 b -79.2 c -235.0 d |
0.0 a -252.5 b -88.8 c -247.2 d |
0.0 a -244.8 b -82.5 c -239.9 d |
0.0 a -244.0 b -82.3 c -238.8 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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -356.1 b -178.0 c -243.2 d |
0.0 a -422.1 b -202.2 c -361.4 d |
0.0 a -422.1 b -202.2 c -361.4 d |
0.0 a -207.6 c -354.8 d |
0.0 a -255.6 b -98.7 c -205.7 d |
0.0 a -252.4 b -98.3 c -203.8 d |
0.0 a -98.8 c |
0.0 a -255.7 b -98.3 c -206.0 d |
0.0 a -251.2 b -95.9 c -201.8 d |
0.0 a -230.8 b -76.0 c -186.1 d |
0.0 a -215.8 d |
0.0 a -249.7 b -100.2 c -202.2 d |
0.0 a -238.6 b -83.1 c -192.4 d |
0.0 a -80.6 c |
0.0 a -245.7 b -94.7 c -198.3 d |
0.0 a -236.1 b -81.9 c |
0.0 a -80.7 c |
NC NC |
||
MP2=FULL | 0.0 a -177.4 c |
0.0 a -421.3 b -201.3 c -360.6 d |
0.0 a -421.3 b -201.3 c -360.6 d |
0.0 a -416.6 b -206.7 c -354.1 d |
0.0 a -253.1 b -95.7 c -204.0 d |
0.0 a -249.9 b -95.2 c -202.0 d |
0.0 a -251.6 b -95.8 c -202.7 d |
0.0 a -252.3 b -94.9 c -203.1 d |
0.0 a -247.3 b -92.0 c -198.3 d |
0.0 a -219.2 b -64.7 c |
0.0 a -247.9 b -97.7 c -200.9 d |
0.0 a -230.4 b -74.2 c -186.0 d |
0.0 a -75.1 c |
0.0 a -90.7 c |
0.0 a -227.4 b -71.8 c |
0.0 a -74.1 c |
NC NC |
||||
MP3 | 0.0 a -253.7 b -110.5 c -217.1 d |
||||||||||||||||||||
MP3=FULL | 0.0 a -251.6 b -107.7 c -215.6 d |
0.0 a -253.0 b -109.7 c -216.3 d |
|||||||||||||||||||
MP4 | 0.0 a -212.4 c -371.3 d |
0.0 a -121.5 c -233.8 d |
0.0 a -119.0 c |
0.0 a -123.6 c |
0.0 a -107.2 c |
0.0 a -117.5 c |
|||||||||||||||
MP4=FULL | 0.0 a -211.6 c |
0.0 a -118.7 c |
0.0 a -121.4 c |
0.0 a -98.4 c |
0.0 a -112.8 c |
||||||||||||||||
B2PLYP | 0.0 a -260.2 b -236.6 d |
0.0 a -252.4 b |
0.0 a -262.7 b -237.3 d |
0.0 a -261.6 b |
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Configuration interaction | CID | 0.0 a -188.0 c |
0.0 a -394.0 b -188.0 c -349.6 d |
0.0 a -388.2 b -194.7 c -346.0 d |
0.0 a -252.5 b -99.1 c -211.8 d |
0.0 a -258.2 b -101.7 c -216.5 d |
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CISD | 0.0 a -189.1 c |
0.0 a -395.2 b -189.1 c -351.5 d |
0.0 a -389.8 b -195.7 c -348.2 d |
0.0 a -254.8 b -100.8 c -214.5 d |
0.0 a -260.2 b -103.4 c -218.8 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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -411.4 b -216.5 c -371.5 d |
0.0 a -411.4 b -216.5 c -371.5 d |
0.0 a -407.1 b -223.1 c -369.1 d |
0.0 a -267.5 b -122.0 c -230.9 d |
0.0 a -265.0 b -122.1 c -229.3 d |
0.0 a -122.4 c |
0.0 a -269.4 b -122.0 c -231.7 d |
0.0 a -120.0 c |
0.0 a -248.8 b -103.3 c |
0.0 a -263.6 b -125.0 c -228.6 d |
0.0 a -256.9 b -109.3 c |
0.0 a -119.8 c |
NC NC |
|||||||
QCISD(T) | 0.0 a -131.0 c |
0.0 a -133.2 c |
0.0 a -115.6 c |
0.0 a -126.3 c |
0.0 a -113.5 c |
||||||||||||||||
Coupled Cluster | CCD | 0.0 a -408.2 b -213.0 c -365.9 d |
0.0 a -408.2 b -213.0 c -365.9 d |
0.0 a -402.6 b -219.2 c |
0.0 a -260.9 b -116.5 c -222.4 d |
0.0 a -258.3 b -116.6 c -220.8 d |
0.0 a -116.8 c |
0.0 a -263.3 b -116.5 c -223.8 d |
0.0 a -114.6 c |
0.0 a -257.7 b -119.6 c -221.4 d |
0.0 a -103.8 c |
0.0 a -115.0 c |
|||||||||
CCSD | 0.0 a -265.4 b -120.8 c |
0.0 a -247.2 b |
0.0 a -124.1 c |
0.0 a -255.3 b -108.3 c |
0.0 a -119.1 c |
0.0 a -106.5 c |
|||||||||||||||
CCSD=FULL | 0.0 a -263.2 b -117.9 c |
0.0 a -235.4 b |
0.0 a -121.8 c |
0.0 a -247.4 b -99.3 c |
0.0 a -115.4 c |
||||||||||||||||
CCSD(T) | 0.0 a -270.1 b -130.7 c -237.8 d |
0.0 a -132.9 c |
0.0 a -126.3 c |
||||||||||||||||||
CCSD(T)=FULL | 0.0 a -127.9 c |
0.0 a -130.8 c |
0.0 a -106.4 c |
0.0 a -122.6 c |
0.0 a -103.4 c |
||||||||||||||||
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 | 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 | 0.0 a -345.4 b -184.9 c -292.4 d |
0.0 a -235.6 b -106.7 c -184.0 d |
0.0 a -384.8 b -190.2 c -336.3 d |
0.0 a -290.7 b -119.7 c -242.1 d |
0.0 a -397.2 b -195.3 c -351.0 d |
0.0 a -397.6 b -195.1 c -351.1 d |
0.0 a -292.5 b -111.8 c -247.4 d |
||
density functional | B1B95 | -64986.0 b -64964.6 d |
-65065.5 b -65046.7 d |
|||||||
B3LYP | 0.0 a -292.3 b -158.5 c -270.5 d |
0.0 a -212.4 b -97.6 c -193.6 d |
0.0 a -327.9 b -167.9 c -312.2 d |
0.0 a -257.0 b -109.3 c -244.0 d |
0.0 a -330.6 b -165.3 c -316.8 d |
0.0 a -330.5 b -165.1 c -316.6 d |
0.0 a -262.5 b -98.1 c -251.2 d |
|||
PBEPBE | 0.0 a -206.8 b -64.8 c -205.3 d |
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Moller Plesset perturbation | MP2 | 0.0 a -359.7 b -193.5 c -291.2 d |
0.0 a -204.8 b -86.4 c -146.4 d |
0.0 a -398.9 b -333.6 d |
0.0 a -247.9 b -103.5 c -194.2 d |
0.0 a -410.6 b -210.4 c -348.8 d |
0.0 a -411.3 b -210.8 c -349.4 d |
0.0 a -236.1 b -81.4 c -190.4 d |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC |
NC NC |
NC NC |
|||
MP2FC// B3LYP/6-31G* | NC NC |
NC NC |
NC NC |
NC NC |
|||
MP2FC// MP2FC/6-31G* | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||
MP4// HF/6-31G* | NC NC |
NC NC |
NC NC |
||||
MP4// B3LYP/6-31G* | NC NC |
NC NC |
NC NC |
||||
MP4// MP2/6-31G* | NC NC |
NC NC |
NC NC |
||||
Coupled Cluster | CCSD// HF/6-31G* | NC NC |
NC NC |
||||
CCSD(T)// HF/6-31G* | NC NC |
NC NC |
|||||
CCSD// B3LYP/6-31G* | NC NC |
||||||
CCSD(T)// B3LYP/6-31G* | NC NC |
||||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC NC |
NC NC |
|||||
CCSD// MP2FC/6-31G* | NC NC |
NC NC |
NC NC |
||||
CCSD(T)// MP2FC/6-31G* | NC NC |
NC NC |
NC NC |