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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 | CH3O+ | 2143682 | Methoxy cation | ![]() |
|
b | CH2OH+ | 2597435 | hydroxymethyl cation | ![]() |
composite | G3B3 | 0.0 a -323.5 b |
---|---|---|
CBS-Q | 0.0 a -341.7 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 | 0.0 a -14.0 b |
0.0 a -148.3 b |
0.0 a -148.3 b |
0.0 a -167.1 b |
0.0 a -220.4 b |
0.0 a -233.4 b |
0.0 a -233.8 b |
0.0 a -218.3 b |
0.0 a -232.7 b |
0.0 a -239.0 b |
0.0 a -227.9 b |
0.0 a -231.9 b |
0.0 a -238.1 b |
0.0 a -239.6 b |
0.0 a -232.6 b |
0.0 a -238.1 b |
0.0 a -239.6 b |
0.0 a -238.1 b |
|
density functional | LSDA | 0.0 a -224.0 b |
0.0 a -284.8 b |
0.0 a -284.8 b |
0.0 a -281.7 b |
0.0 a -300.8 b |
0.0 a -309.1 b |
0.0 a -309.7 b |
0.0 a -298.9 b |
0.0 a -310.8 b |
0.0 a -311.8 b |
0.0 a -308.7 b |
0.0 a -305.2 b |
0.0 a -313.8 b |
0.0 a -308.9 b |
0.0 a -313.8 b |
||||
BLYP | 0.0 a -189.3 b |
0.0 a -258.4 b |
0.0 a -258.4 b |
0.0 a -257.4 b |
0.0 a -278.5 b |
0.0 a -287.1 b |
0.0 a -288.7 b |
0.0 a -279.1 b |
0.0 a -290.4 b |
0.0 a -290.7 b |
0.0 a -288.8 b |
0.0 a -283.6 b |
0.0 a -293.8 b |
0.0 a -289.1 b |
0.0 a -294.2 b |
|||||
B1B95 | 0.0 a -183.3 b |
0.0 a -265.6 b |
0.0 a -265.6 b |
0.0 a -266.4 b |
0.0 a -291.9 b |
0.0 a -314.2 b |
0.0 a -302.7 b |
0.0 a -290.0 b |
0.0 a -302.7 b |
0.0 a -305.0 b |
0.0 a -300.8 b |
0.0 a -297.6 b |
0.0 a -306.7 b |
0.0 a -301.8 b |
0.0 a -307.0 b |
|||||
B3LYP | 0.0 a -179.8 b |
0.0 a -263.7 b |
0.0 a -263.7 b |
0.0 a -264.4 b |
0.0 a -288.7 b |
0.0 a -298.1 b |
0.0 a -299.7 b |
0.0 a -288.4 b |
0.0 a -300.6 b |
0.0 a -301.7 b |
0.0 a -299.0 b |
0.0 a -294.3 b |
0.0 a -304.6 b |
0.0 a -306.1 b |
0.0 a -299.4 b |
0.0 a -305.0 b |
0.0 a -306.1 b |
|||
B3LYPultrafine | 0.0 a -263.7 b |
0.0 a -288.7 b |
0.0 a -298.1 b |
0.0 a -299.8 b |
0.0 a -288.4 b |
0.0 a -299.0 b |
0.0 a -294.3 b |
0.0 a -304.7 b |
0.0 a -299.5 b |
0.0 a -305.1 b |
||||||||||
B3PW91 | 0.0 a -177.4 b |
0.0 a -262.4 b |
0.0 a -262.4 b |
0.0 a -261.9 b |
0.0 a -286.6 b |
0.0 a -296.3 b |
0.0 a -297.3 b |
0.0 a -284.9 b |
0.0 a -297.6 b |
0.0 a -299.1 b |
0.0 a -295.5 b |
0.0 a -291.9 b |
0.0 a -300.9 b |
0.0 a -296.0 b |
0.0 a -301.3 b |
|||||
mPW1PW91 | 0.0 a -171.6 b |
0.0 a -260.1 b |
0.0 a -260.1 b |
0.0 a -259.4 b |
0.0 a -285.0 b |
0.0 a -295.1 b |
0.0 a -296.2 b |
0.0 a -283.1 b |
0.0 a -296.1 b |
0.0 a -297.7 b |
0.0 a -294.0 b |
0.0 a -290.6 b |
0.0 a -299.5 b |
0.0 a -294.7 b |
0.0 a -300.0 b |
|||||
M06-2X | 0.0 a -194.5 b |
0.0 a -286.8 b |
0.0 a -286.8 b |
0.0 a -282.9 b |
0.0 a -311.6 b |
0.0 a -321.4 b |
0.0 a -322.3 b |
0.0 a -309.7 b |
0.0 a -322.2 b |
0.0 a -326.3 b |
0.0 a -321.3 b |
0.0 a -318.6 b |
0.0 a -327.7 b |
0.0 a -322.6 b |
0.0 a -327.9 b |
|||||
PBEPBE | 0.0 a -191.3 b |
0.0 a -257.9 b |
0.0 a -257.9 b |
0.0 a -255.3 b |
0.0 a -276.7 b |
0.0 a -285.8 b |
0.0 a -286.8 b |
0.0 a -275.7 b |
0.0 a -287.7 b |
0.0 a -288.3 b |
0.0 a -286.2 b |
0.0 a -281.6 b |
0.0 a -290.9 b |
0.0 a -286.0 b |
0.0 a -291.3 b |
|||||
PBEPBEultrafine | 0.0 a -257.9 b |
0.0 a -276.7 b |
0.0 a -285.8 b |
0.0 a -286.8 b |
0.0 a -275.7 b |
0.0 a -286.2 b |
0.0 a -281.6 b |
0.0 a -291.0 b |
0.0 a -286.0 b |
0.0 a -291.3 b |
||||||||||
PBE1PBE | 0.0 a -173.0 b |
0.0 a -259.0 b |
0.0 a -259.0 b |
0.0 a -258.4 b |
0.0 a -284.0 b |
0.0 a -284.0 b |
0.0 a -295.2 b |
0.0 a -282.0 b |
0.0 a -295.1 b |
0.0 a -296.7 b |
0.0 a -293.4 b |
0.0 a -289.6 b |
0.0 a -298.9 b |
0.0 a -293.6 b |
0.0 a -299.3 b |
|||||
HSEh1PBE | 0.0 a -171.7 b |
0.0 a -259.8 b |
0.0 a -259.8 b |
0.0 a -258.7 b |
0.0 a -284.2 b |
0.0 a -294.2 b |
0.0 a -295.3 b |
0.0 a -282.3 b |
0.0 a -295.3 b |
0.0 a -296.9 b |
0.0 a -293.7 b |
0.0 a -289.7 b |
0.0 a -299.1 b |
0.0 a -293.8 b |
0.0 a -299.4 b |
|||||
TPSSh | 0.0 a -166.1 b |
0.0 a -251.2 b |
0.0 a -251.2 b |
0.0 a -250.5 b |
0.0 a -275.4 b |
0.0 a -284.7 b |
0.0 a -286.0 b |
0.0 a -273.8 b |
0.0 a -286.0 b |
0.0 a -287.3 b |
0.0 a -284.7 b |
0.0 a -280.1 b |
0.0 a -289.1 b |
0.0 a -290.7 b |
0.0 a -284.4 b |
0.0 a -289.5 b |
0.0 a -290.8 b |
|||
wB97X-D | 0.0 a -178.4 b |
0.0 a -275.4 b |
0.0 a -275.4 b |
0.0 a -276.4 b |
0.0 a -302.3 b |
0.0 a -311.9 b |
0.0 a -313.0 b |
0.0 a -299.3 b |
0.0 a -312.0 b |
0.0 a -314.7 b |
0.0 a -308.9 b |
0.0 a -298.9 b |
0.0 a -314.4 b |
0.0 a -316.1 b |
0.0 a -311.2 b |
0.0 a -314.7 b |
0.0 a -316.2 b |
|||
B97D3 | 0.0 a -293.6 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-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -159.4 b |
0.0 a -311.0 b |
0.0 a -311.0 b |
0.0 a -322.9 b |
0.0 a -357.9 b |
0.0 a -368.3 b |
0.0 a -370.2 b |
0.0 a -350.5 b |
0.0 a -367.0 b |
0.0 a -377.9 b |
0.0 a -365.7 b |
0.0 a -361.5 b |
0.0 a -382.1 b |
0.0 a -389.9 b |
0.0 a -368.8 b |
0.0 a -383.7 b |
0.0 a -390.5 b |
||
MP2=FULL | 0.0 a -159.5 b |
0.0 a -311.4 b |
0.0 a -311.4 b |
0.0 a -323.2 b |
0.0 a -358.2 b |
0.0 a -368.5 b |
0.0 a -370.3 b |
0.0 a -350.8 b |
0.0 a -367.2 b |
0.0 a -376.8 b |
0.0 a -366.0 b |
0.0 a -361.6 b |
0.0 a -382.6 b |
0.0 a -389.7 b |
0.0 a -368.9 b |
0.0 a -383.8 b |
0.0 a -390.3 b |
|||
MP3 | 0.0 a -323.9 b |
0.0 a -327.8 b |
0.0 a -327.9 b |
0.0 a -327.7 b |
0.0 a -345.1 b |
|||||||||||||||
MP3=FULL | 0.0 a -274.5 b |
0.0 a -274.5 b |
0.0 a -285.9 b |
0.0 a -324.2 b |
0.0 a -334.7 b |
0.0 a -335.5 b |
0.0 a -314.8 b |
0.0 a -330.5 b |
0.0 a -344.2 b |
0.0 a -328.2 b |
0.0 a -327.9 b |
0.0 a -346.0 b |
0.0 a -333.1 b |
0.0 a -347.0 b |
||||||
MP4 | 0.0 a -296.8 b |
0.0 a -330.7 b |
0.0 a -342.4 b |
0.0 a -340.6 b |
0.0 a -336.0 b |
0.0 a -355.2 b |
0.0 a -356.3 b |
|||||||||||||
MP4=FULL | 0.0 a -297.1 b |
0.0 a -331.0 b |
0.0 a -342.6 b |
0.0 a -336.2 b |
0.0 a -355.8 b |
0.0 a -341.8 b |
0.0 a -356.6 b |
|||||||||||||
B2PLYP | 0.0 a -178.4 b |
0.0 a -279.0 b |
0.0 a -279.0 b |
0.0 a -281.7 b |
0.0 a -307.2 b |
0.0 a -317.6 b |
0.0 a -319.1 b |
0.0 a -304.7 b |
0.0 a -318.9 b |
0.0 a -321.9 b |
0.0 a -317.3 b |
0.0 a -312.8 b |
0.0 a -325.1 b |
0.0 a -317.6 b |
0.0 a -325.6 b |
|||||
B2PLYP=FULL | 0.0 a -178.4 b |
0.0 a -279.1 b |
0.0 a -279.1 b |
0.0 a -281.8 b |
0.0 a -307.3 b |
0.0 a -317.7 b |
0.0 a -319.2 b |
0.0 a -304.8 b |
0.0 a -318.9 b |
0.0 a -321.6 b |
0.0 a -317.4 b |
0.0 a -312.8 b |
0.0 a -325.3 b |
0.0 a -317.6 b |
0.0 a -325.8 b |
|||||
B2PLYP=FULLultrafine | 0.0 a -243.7 b |
0.0 a -430.3 b |
0.0 a -430.3 b |
0.0 a -433.1 b |
0.0 a -557.8 b |
0.0 a -561.5 b |
0.0 a -575.2 b |
0.0 a -600.5 b |
0.0 a -608.1 b |
0.0 a -596.2 b |
0.0 a -569.6 b |
|||||||||
Configuration interaction | CID | 0.0 a -264.2 b |
0.0 a -264.2 b |
0.0 a -276.2 b |
0.0 a -313.4 b |
0.0 a -306.3 b |
||||||||||||||
CISD | 0.0 a -263.4 b |
0.0 a -263.4 b |
0.0 a -271.6 b |
0.0 a -306.1 b |
0.0 a -299.8 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a -274.7 b |
0.0 a -274.7 b |
0.0 a -281.2 b |
0.0 a -310.2 b |
0.0 a -323.5 b |
0.0 a -323.6 b |
0.0 a -302.0 b |
0.0 a -320.1 b |
0.0 a -329.8 b |
0.0 a -317.3 b |
0.0 a -317.2 b |
0.0 a -330.0 b |
0.0 a -318.8 b |
0.0 a -330.1 b |
|||||
QCISD(T) | 0.0 a -311.5 b |
0.0 a -307.0 b |
0.0 a -322.3 b |
0.0 a -320.1 b |
0.0 a -335.1 b |
0.0 a -321.8 b |
0.0 a -335.0 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a -311.7 b |
0.0 a -325.4 b |
0.0 a -320.2 b |
0.0 a -336.0 b |
0.0 a -341.0 b |
0.0 a -321.9 b |
0.0 a -335.7 b |
0.0 a -341.1 b |
||||||||||||
Coupled Cluster | CCD | 0.0 a -276.7 b |
0.0 a -276.7 b |
0.0 a -289.0 b |
0.0 a -324.8 b |
0.0 a -335.6 b |
0.0 a -336.5 b |
0.0 a -316.5 b |
0.0 a -332.5 b |
0.0 a -346.6 b |
0.0 a -329.8 b |
0.0 a -329.6 b |
0.0 a -347.1 b |
0.0 a -334.2 b |
0.0 a -348.2 b |
|||||
CCSD | 0.0 a -310.2 b |
0.0 a -330.9 b |
0.0 a -318.0 b |
0.0 a -317.7 b |
0.0 a -331.8 b |
0.0 a -337.8 b |
0.0 a -319.4 b |
0.0 a -332.0 b |
||||||||||||
CCSD=FULL | 0.0 a -310.5 b |
0.0 a -330.1 b |
0.0 a -318.3 b |
0.0 a -317.9 b |
0.0 a -332.9 b |
0.0 a -338.2 b |
0.0 a -319.6 b |
0.0 a -332.8 b |
||||||||||||
CCSD(T) | 0.0 a -312.2 b |
0.0 a -325.5 b |
0.0 a -307.7 b |
0.0 a -323.0 b |
0.0 a -320.7 b |
0.0 a -336.0 b |
0.0 a -341.7 b |
0.0 a -322.5 b |
0.0 a -335.9 b |
0.0 a -341.7 b |
||||||||||
CCSD(T)=FULL | 0.0 a -312.4 b |
0.0 a -323.3 b |
0.0 a -320.9 b |
0.0 a -337.0 b |
0.0 a -342.2 b |
0.0 a -322.6 b |
0.0 a -336.7 b |
0.0 a -342.3 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-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 -153.6 b |
0.0 a -210.4 b |
0.0 a -152.7 b |
0.0 a -212.1 b |
0.0 a -155.8 b |
0.0 a -155.7 b |
0.0 a -238.9 b |
||
density functional | B3LYP | 0.0 a -254.7 b |
0.0 a -280.9 b |
0.0 a -254.3 b |
0.0 a -283.3 b |
0.0 a -265.3 b |
0.0 a -265.4 b |
0.0 a -305.2 b |
||
PBEPBE | 0.0 a -291.4 b |
|||||||||
wB97X-D | 0.0 a -267.1 b |
0.0 a -295.5 b |
0.0 a -266.1 b |
0.0 a -297.1 b |
0.0 a -272.9 b |
0.0 a -273.1 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a -312.2 b |
0.0 a -353.0 b |
0.0 a -317.7 b |
0.0 a -355.5 b |
0.0 a -324.3 b |
0.0 a -324.8 b |
0.0 a -382.7 b |