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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 | CH3CH2COOH | 79094 | Propanoic Acid | ![]() |
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b | CH3COOCH3 | 79209 | methyl acetate | ![]() |
|
c | HCOOC2H5 | 109944 | Ethyl formate | ![]() |
|
d | C3H6O2 | 646060 | 1,3-Dioxolane | 0.0 | ![]() |
composite | G1 | -165.2 a -131.7 b 0.0 d |
---|---|---|
G2MP2 | -163.8 a -128.5 b 0.0 d |
|
G2 | -165.3 a -108.5 c 0.0 d |
|
G3 | -168.1 a -109.1 c 0.0 d |
|
G3B3 | -164.2 a -126.9 b -105.6 c 0.0 d |
|
CBS-Q | -165.1 a -106.6 c 0.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 49.5 a 44.6 b 67.6 c 0.0 d |
-125.8 a -102.7 b -77.3 c 0.0 d |
-125.8 a -102.7 b -77.3 c 0.0 d |
-156.9 a -122.7 b -95.2 c 0.0 d |
-141.7 a -125.1 b -103.3 c 0.0 d |
-162.4 a -126.5 b -104.2 c 0.0 d |
-162.2 a -125.9 b -104.0 c 0.0 d |
-155.2 a -129.8 b -108.9 c 0.0 d |
-168.0 a -130.3 b -108.7 c 0.0 d |
-161.2 a -127.9 b -105.2 c 0.0 d |
-128.1 b -106.0 c 0.0 d |
-162.2 a -127.5 b -106.3 c 0.0 d |
-169.4 a -131.3 b -109.3 c 0.0 d |
-162.6 a -128.0 b -106.5 c 0.0 d |
-162.5 a -121.9 b -100.9 c 0.0 d |
-160.6 a -126.5 b -105.0 c 0.0 d |
-128.0 b 0.0 d |
-160.7 a -126.5 b -105.0 c 0.0 d |
density functional | LSDA | -122.4 a 0.0 d |
-134.4 a 0.0 d |
-138.4 a 0.0 d |
-138.5 a 0.0 d |
-152.3 a 0.0 d |
-128.7 a 0.0 d |
-138.5 a 0.0 d |
-143.6 a 0.0 d |
-135.9 a 0.0 d |
|||||||||
BLYP | -41.2 b 0.0 d |
-131.5 b 0.0 d |
-131.5 b 0.0 d |
-161.6 a 3532.8 b -122.7 c 0.0 d |
-149.8 a -134.6 b -117.8 c 0.0 d |
-161.1 a -135.9 b -118.8 c 0.0 d |
-166.8 a -136.4 b -119.2 c 0.0 d |
-167.0 a -145.1 b -129.0 c 0.0 d |
-179.0 a -146.4 b -129.7 c 0.0 d |
-157.8 a -133.3 b -115.8 c 0.0 d |
NC NC |
-165.9 a -135.6 b -119.0 c 0.0 d |
-173.1 a -142.5 b -125.2 c 0.0 d |
-129.1 b -113.1 c 0.0 d |
-142.5 b 0.0 d |
||||
B1B95 | -13.7 b 8.7 c 0.0 d |
-119.7 a -107.7 b 0.0 d |
-119.6 a -107.6 b 0.0 d |
-141.5 a -123.7 b -85.4 c 0.0 d |
NC NC NC |
-110.4 a -118.0 b -66.4 c 0.0 d |
-144.2 a -117.2 b -85.7 c 0.0 d |
-139.7 a -122.6 b -92.3 c 0.0 d |
-153.2 a -124.3 b -93.1 c 0.0 d |
-137.9 a -114.4 b -83.5 c 0.0 d |
-146.9 a -118.2 b -88.0 c 0.0 d |
-154.9 a -116.8 b -96.7 c 0.0 d |
-152.1 a -109.2 b -89.6 c 0.0 d |
NC NC NC |
-116.8 b 0.0 d |
||||
B3LYP | -15.9 b 2.8 c 0.0 d |
-136.1 a -118.6 b -97.8 c 0.0 d |
-136.1 a -118.6 b -97.8 c 0.0 d |
-157.3 a -131.6 b -109.1 c 0.0 d |
-144.3 a -124.6 b -105.8 c 0.0 d |
-156.4 a -126.2 b -107.0 c 0.0 d |
-160.4 a -126.5 b -107.2 c 0.0 d |
-159.0 a -134.1 b -116.0 c 0.0 d |
-171.8 a -135.6 b -116.8 c 0.0 d |
NC NC NC |
-130.0 b -110.4 c 0.0 d |
-168.8 a -133.9 b -115.3 c 0.0 d |
-161.3 a -126.6 b -107.8 c 0.0 d |
-165.8 a -131.7 b -112.5 c 0.0 d |
-160.0 a -120.4 b -102.2 c 0.0 d |
NC NC NC |
-131.7 b 0.0 d |
||
B3LYPultrafine | -144.3 a -124.6 b -105.8 c 0.0 d |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
||||||||||||||
B3PW91 | -15.4 b 3.4 c 0.0 d |
-137.3 a -111.5 b -90.2 c 0.0 d |
-137.3 a -111.5 b -90.2 c 0.0 d |
-157.4 a -125.6 b -102.2 c 0.0 d |
-142.6 a -117.1 b -97.7 c 0.0 d |
-154.9 a -118.7 b -98.8 c 0.0 d |
-156.6 a -117.7 b -97.7 c 0.0 d |
-153.2 a -123.7 b -105.2 c 0.0 d |
-166.6 a -125.3 b -105.9 c 0.0 d |
-151.2 a -116.3 b -96.0 c 0.0 d |
NC NC |
-158.4 a -118.8 b -99.0 c 0.0 d |
-159.7 a -120.6 b -100.7 c 0.0 d |
-111.2 b -92.1 c 0.0 d |
-120.6 b 0.0 d |
||||
mPW1PW91 | -7.1 b 12.1 c 0.0 d |
-137.9 a -105.7 b -88.9 c 0.0 d |
-133.0 a -105.6 b -84.0 c 0.0 d |
-154.3 a -120.9 b -97.0 c 0.0 d |
-143.9 a -112.6 b -97.6 c 0.0 d |
-156.5 a -114.2 b -98.7 c 0.0 d |
-158.6 a -113.8 b -98.0 c 0.0 d |
-153.9 a -119.0 b -104.8 c 0.0 d |
-163.1 a -120.9 b -101.0 c 0.0 d |
-148.2 a -112.1 b -91.5 c 0.0 d |
NC NC |
-160.1 a -114.6 b -99.4 c 0.0 d |
-156.2 a -111.4 b -95.9 c 0.0 d |
-151.7 a -107.3 b -87.7 c 0.0 d |
NC NC |
-111.4 b 0.0 d |
|||
M06-2X | -118.1 a -96.1 b -68.8 c 0.0 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||
PBEPBE | -36.0 b 0.0 d |
-117.3 b -98.6 c 0.0 d |
-117.5 b -98.7 c 0.0 d |
-160.8 a -132.3 b -111.8 c 0.0 d |
-145.1 a -121.5 b -104.1 c 0.0 d |
-157.0 a -123.1 b -105.2 c 0.0 d |
-160.9 a -122.8 b -104.6 c 0.0 d |
-157.7 a -128.9 b -112.1 c 0.0 d |
-170.8 a -130.5 b -113.0 c 0.0 d |
-147.7 a -119.3 b -96.3 c 0.0 d |
-104.5 c 0.0 d |
NC NC |
-160.5 a -122.5 b -104.8 c 0.0 d |
-163.4 a -125.0 b -106.9 c 0.0 d |
-157.8 a -115.1 b -97.7 c 0.0 d |
NC NC |
-125.0 b 0.0 d |
||
PBEPBEultrafine | -145.0 a -121.7 b -104.0 c 0.0 d |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
PBE1PBE | 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 |
|||||
HSEh1PBE | -134.0 a -106.8 b -85.1 c 0.0 d |
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 |
|||||
TPSSh | -114.2 b -95.9 c 0.0 d |
NC NC NC |
NC NC |
||||||||||||||||
wB97X-D | -93.4 c 0.0 d |
-99.0 c 0.0 d |
-99.4 c 0.0 d |
-107.7 c 0.0 d |
-105.7 c 0.0 d |
-94.5 c 0.0 d |
-103.7 c 0.0 d |
-162.1 a -122.2 b -101.4 c 0.0 d |
|||||||||||
B97D3 | -129.3 b -110.8 c 0.0 d |
-115.9 c 0.0 d |
-124.2 c 0.0 d |
-117.3 c 0.0 d |
-177.6 a -139.9 b -122.6 c 0.0 d |
-119.6 c 0.0 d |
-171.7 a -134.9 b -116.8 c 0.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -37.2 a -45.8 b -27.7 c 0.0 d |
-161.4 a -137.1 b -118.6 c 0.0 d |
-161.4 a -137.1 b -118.6 c 0.0 d |
-187.0 a -150.8 b -130.3 c 0.0 d |
-157.9 a -127.3 b -109.9 c 0.0 d |
-166.5 a -127.0 b -110.0 c 0.0 d |
NC NC |
-168.2 a -133.8 b -117.0 c 0.0 d |
-179.7 a -130.2 b -114.4 c 0.0 d |
-162.8 a -123.0 b -103.8 c 0.0 d |
-110.2 c 0.0 d |
-180.8 a -133.1 b -117.0 c 0.0 d |
-166.1 a -121.2 b 0.0 d |
-167.6 a -119.3 b -102.8 c 0.0 d |
NC NC NC |
-121.2 b 0.0 d |
||
MP2=FULL | NC NC |
-161.2 a -137.0 b -118.5 c 0.0 d |
-161.2 a -137.0 b -118.5 c 0.0 d |
-186.8 a -150.7 b -130.1 c 0.0 d |
-157.6 a -127.2 b -109.5 c 0.0 d |
-166.4 a -127.2 b -109.8 c 0.0 d |
-165.2 a -124.7 b -106.3 c 0.0 d |
-168.6 a -133.6 b -116.6 c 0.0 d |
-179.9 a -129.9 b -113.9 c 0.0 d |
NC NC |
-180.8 a -133.3 b -117.0 c 0.0 d |
-165.8 a -120.4 b -102.8 c 0.0 d |
NC NC |
NC NC |
-120.4 b 0.0 d |
||||
MP3 | -144.7 a -112.6 b -93.5 c 0.0 d |
||||||||||||||||||
MP3=FULL | NC NC |
NC NC |
|||||||||||||||||
MP4 | NC NC |
NC NC NC |
|||||||||||||||||
MP4=FULL | NC NC |
||||||||||||||||||
B2PLYP | NC NC |
NC NC |
NC NC |
-150.3 a -127.2 b -109.1 c 0.0 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
||||||
B2PLYP=FULL | 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 |
||||||
Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
-144.5 a -116.1 b -95.8 c 0.0 d |
NC NC NC |
|||||||||||||
CISD | NC NC NC |
NC NC |
NC NC NC |
-145.1 a -117.5 b -97.2 c 0.0 d |
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 | -143.0 a -120.8 b -102.2 c 0.0 d |
-143.0 a -120.8 b -102.2 c 0.0 d |
-169.6 a -136.0 b -115.3 c 0.0 d |
-151.1 a -122.6 b -104.9 c 0.0 d |
-158.0 a -121.6 b -104.4 c 0.0 d |
NC NC |
-159.8 a -128.1 b -110.8 c 0.0 d |
NC NC |
NC NC |
NC NC |
-170.5 a -111.2 c 0.0 d |
|||||||
QCISD(T) | NC NC |
NC NC |
NC NC |
||||||||||||||||
Coupled Cluster | CCD | -136.9 a -112.4 b -92.8 c 0.0 d |
-136.9 a -112.4 b 0.0 d |
-163.0 a -126.8 b 0.0 d |
-146.1 a -115.5 b -97.0 c 0.0 d |
-152.9 a -114.6 b -96.7 c 0.0 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||
CCSD | NC NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||||||
CCSD(T)=FULL | 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -133.7 a -101.3 b -75.0 c 0.0 d |
-132.3 a -108.8 b -87.2 c 0.0 d |
-135.6 a -101.4 b -76.4 c 0.0 d |
-141.8 a -115.8 b -95.2 c 0.0 d |
-143.6 a -108.2 b -79.5 c 0.0 d |
-143.9 a -108.3 b -79.7 c 0.0 d |
-163.3 a -128.1 b -106.7 c 0.0 d |
||
density functional | B1B95 | -102.0 b 0.0 d |
-96.5 b 0.0 d |
|||||||
B3LYP | -133.9 a -107.6 b -85.5 c 0.0 d |
-130.0 a -107.6 b -88.8 c 0.0 d |
-135.1 a -108.8 b -88.4 c 0.0 d |
-138.6 a -114.7 b -96.9 c 0.0 d |
-145.3 a -117.6 b -92.6 c 0.0 d |
-145.9 a -118.3 b -93.4 c 0.0 d |
-166.2 a -130.9 b -111.8 c 0.0 d |
|||
PBEPBE | -163.5 a -105.9 c 0.0 d |
|||||||||
Moller Plesset perturbation | MP2 | -164.2 a -129.7 b -110.4 c 0.0 d |
-145.9 a -114.4 b -96.8 c 0.0 d |
-165.1 a -129.6 b -112.3 c 0.0 d |
-152.2 a -119.3 b -102.9 c 0.0 d |
-174.8 a -138.6 b -118.4 c 0.0 d |
-175.2 a -138.9 b -118.7 c 0.0 d |
-164.6 a -119.3 b -101.7 c 0.0 d |
cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | -99.9 b 0.0 d |
-144.1 b 0.0 d |
-144.1 b 0.0 d |
MP2FC// B3LYP/6-31G* | -98.9 b 0.0 d |
|||
MP4// HF/6-31G* | -95.1 b 0.0 d |
|||
Coupled Cluster | CCSD// HF/6-31G* | -92.7 b 0.0 d |
||
CCSD(T)// HF/6-31G* | -96.7 b 0.0 d |