![]() |
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 | HNCNH | 151519 | diiminomethane | ![]() |
|
b | CH2N2 | 157222 | diazirine | ![]() |
|
c | CH2NN | 334883 | diazomethane | 0.0 | ![]() |
d | NH2CN | 420042 | cyanamide | ![]() |
composite | G2 | NC NC |
---|---|---|
G3 | NC NC |
|
G3B3 | NC NC |
|
CBS-Q | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -68.9 a -59.2 b 0.0 c -195.0 d |
-156.5 a 127.8 b 0.0 c -227.2 d |
-156.5 a 127.8 b 0.0 c -227.2 d |
-135.1 a 129.4 b 0.0 c -201.4 d |
-132.3 a 26.3 b 0.0 c -163.4 d |
-145.2 a 27.6 b 0.0 c -174.3 d |
-146.2 a 33.1 b 0.0 c -175.1 d |
-135.8 a 33.1 b 0.0 c -169.9 d |
-147.5 a 34.8 b 0.0 c -176.6 d |
-145.2 a 33.9 b 0.0 c -167.5 d |
-149.3 a 0.0 c -170.2 d |
-142.7 a 41.4 b 0.0 c -174.9 d |
-139.7 a 32.0 b 0.0 c -167.5 d |
-144.6 a 41.2 b 0.0 c -167.4 d |
NC NC |
-152.7 a 30.2 b 0.0 c -173.2 d |
NC NC NC |
-147.6 a 40.9 b 0.0 c -168.7 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 |
|||||||||
BLYP | -44.3 a -31.4 b 0.0 c -80.3 d |
-110.3 a 118.8 b 0.0 c -127.5 d |
-110.3 a 118.8 b 0.0 c -127.5 d |
-90.4 a 125.7 b 0.0 c -104.9 d |
-89.1 a 63.9 b 0.0 c -81.1 d |
-99.8 a 65.3 b 0.0 c -90.0 d |
-106.5 a 69.0 b 0.0 c -97.8 d |
-99.1 a 76.3 b 0.0 c -94.1 d |
-108.7 a 77.7 b 0.0 c -99.9 d |
-105.4 a 72.4 b 0.0 c -91.5 d |
NC NC NC |
-110.0 a 81.8 b 0.0 c -97.9 d |
||||||||
B1B95 | -53.2 a -46.5 b 0.0 c -109.4 d |
-126.0 a 114.3 b 0.0 c -148.1 d |
-126.0 a 114.3 b 0.0 c -148.1 d |
-104.0 a 117.7 b 0.0 c -122.2 d |
-100.9 a 39.3 b 0.0 c -93.4 d |
-112.5 a 40.8 b 0.0 c -111.0 d |
-116.6 a 44.3 b 0.0 c -115.9 d |
-107.8 a 48.9 b 0.0 c -127.7 d |
-118.7 a 50.7 b 0.0 c -117.5 d |
-116.1 a 47.2 b 0.0 c -109.9 d |
-113.7 a 0.0 c |
-108.0 a 46.0 b 0.0 c -106.4 d |
-118.4 a 54.8 b 0.0 c -104.7 d |
-123.6 a 44.2 b 0.0 c -109.1 d |
-132.9 a 52.7 b 0.0 c -117.6 d |
|||||
B3LYP | NC NC NC |
NC NC NC |
-122.9 a 122.0 b 0.0 c -152.3 d |
-102.9 a 125.4 b 0.0 c -129.1 d |
-100.6 a 53.6 b 0.0 c -101.3 d |
-112.0 a 54.9 b 0.0 c -110.6 d |
-117.3 a 59.0 b 0.0 c -116.8 d |
-109.4 a 65.4 b 0.0 c -112.8 d |
-119.6 a 67.0 b 0.0 c -118.9 d |
-116.3 a 62.5 b 0.0 c -110.0 d |
-118.2 a 72.3 b 0.0 c -119.1 d |
-107.0 a 61.1 b 0.0 c -106.4 d |
-120.1 a 71.7 b 0.0 c -115.3 d |
-124.8 a 60.0 b 0.0 c -119.1 d |
-123.9 a 71.4 b 0.0 c -117.4 d |
|||||
B3LYPultrafine | NC NC |
-100.6 a 53.6 b 0.0 c -101.3 d |
-117.3 a 0.0 c -116.8 d |
-120.1 a 0.0 c -115.3 d |
-123.9 a 71.4 b 0.0 c -117.4 d |
|||||||||||||||
B3PW91 | -53.9 a -43.6 b 0.0 c -107.3 d |
-128.1 a 117.0 b 0.0 c -155.9 d |
-128.1 a 117.0 b 0.0 c -155.9 d |
-105.2 a 120.4 b 0.0 c -130.9 d |
-102.1 a 45.4 b 0.0 c -101.2 d |
-113.8 a 46.9 b 0.0 c -110.7 d |
-117.6 a 50.2 b 0.0 c -115.5 d |
-109.6 a 55.5 b 0.0 c -110.9 d |
-120.6 a 57.3 b 0.0 c -117.4 d |
-117.7 a 52.9 b 0.0 c -109.9 d |
-109.1 a 51.9 b 0.0 c -105.7 d |
-120.3 a 61.5 b 0.0 c -113.2 d |
||||||||
mPW1PW91 | -56.2 a -47.3 b 0.0 c -114.0 d |
-131.2 a 115.5 b 0.0 c -161.7 d |
-131.2 a 115.5 b 0.0 c -161.7 d |
-107.6 a 118.7 b 0.0 c -136.1 d |
-104.4 a 41.3 b 0.0 c -105.4 d |
-116.3 a 42.8 b 0.0 c -115.2 d |
-120.1 a 46.4 b 0.0 c -119.8 d |
-111.5 a 51.0 b 0.0 c -114.7 d |
-122.7 a 52.8 b 0.0 c -121.4 d |
-120.1 a 48.6 b 0.0 c -114.0 d |
-111.6 a 47.7 b 0.0 c -109.9 d |
-122.3 a 57.3 b 0.0 c -116.8 d |
||||||||
M06-2X | NC NC |
-134.2 a 106.8 b 0.0 c -180.5 d |
NC NC |
-105.6 a 28.3 b 0.0 c -119.4 d |
-129.0 a 42.2 b 0.0 c -133.7 d |
|||||||||||||||
PBEPBE | -47.7 a -38.2 b 0.0 c -81.1 d |
-115.6 a 112.7 b 0.0 c -130.7 d |
-115.6 a 112.7 b 0.0 c -130.7 d |
-93.0 a 120.1 b 0.0 c -106.4 d |
-90.1 a 53.0 b 0.0 c -79.5 d |
-101.5 a 54.4 b 0.0 c -88.9 d |
-106.7 a 57.7 b 0.0 c -95.4 d |
-98.7 a 63.4 b 0.0 c -90.5 d |
-109.4 a 65.0 b 0.0 c -97.0 d |
-106.4 a 59.6 b 0.0 c -89.8 d |
-97.3 a 60.1 b 0.0 c -84.9 d |
-110.4 a 68.5 b 0.0 c -94.9 d |
||||||||
PBEPBEultrafine | NC NC |
-90.1 a 53.0 b 0.0 c -79.5 d |
||||||||||||||||||
PBE1PBE | NC NC |
NC NC |
NC NC |
-103.6 a 39.7 b 0.0 c -104.0 d |
||||||||||||||||
HSEh1PBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
TPSSh | NC NC |
NC NC |
NC NC |
-90.1 a 41.3 b 0.0 c -87.3 d |
-105.1 a 46.2 b 0.0 c -101.0 d |
-103.6 a 48.0 b 0.0 c -94.9 d |
-106.9 a 56.7 b 0.0 c -98.7 d |
|||||||||||||
wB97X-D | -132.1 a 111.4 b 0.0 c -169.6 d |
-107.5 a 34.3 b 0.0 c -114.5 d |
-123.2 a 38.9 b 0.0 c -128.8 d |
-125.2 a 46.2 b 0.0 c -130.0 d |
-121.6 a 51.1 b 0.0 c -129.1 d |
-124.7 a 38.9 b 0.0 c -128.8 d |
-123.6 a 50.5 b 0.0 c -124.1 d |
-126.8 a 49.9 b 0.0 c -126.1 d |
||||||||||||
B97D3 | -116.6 a 120.1 b 0.0 c -133.3 d |
-91.5 a 59.3 b 0.0 c -82.3 d |
-107.4 a 64.1 b 0.0 c -97.3 d |
-109.2 a 70.6 b 0.0 c -98.2 d |
-115.5 a 72.9 b 0.0 c -99.7 d |
-108.2 a 76.5 b 0.0 c -99.0 d |
-109.7 a 75.2 b 0.0 c -95.5 d |
-113.5 a 74.8 b 0.0 c -97.9 d |
-113.5 a 74.9 b 0.0 c -97.9 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-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -42.1 a -83.7 b 0.0 c -181.6 d |
-119.1 a 93.0 b 0.0 c -183.0 d |
-119.1 a 93.0 b 0.0 c -183.0 d |
-106.0 a 99.9 b 0.0 c -167.8 d |
NC NC NC |
-111.4 a 30.5 b 0.0 c -137.7 d |
NC NC |
NC NC NC |
-114.1 a 37.0 b 0.0 c -139.4 d |
-116.5 a 41.7 b 0.0 c -133.7 d |
NC NC NC |
-104.0 a 37.1 b 0.0 c -130.6 d |
-117.6 a 45.8 b 0.0 c -134.6 d |
-123.5 a 0.0 c -140.4 d |
-123.4 a 46.4 b 0.0 c -136.9 d |
||||
MP2=FULL | -42.0 a -83.5 b 0.0 c -181.4 d |
-118.8 a 93.4 b 0.0 c -182.6 d |
-118.8 a 93.4 b 0.0 c -182.6 d |
-105.7 a 100.3 b 0.0 c -167.5 d |
NC NC NC |
-112.1 a 32.0 b 0.0 c -138.1 d |
-114.9 a 36.8 b 0.0 c -139.9 d |
-102.8 a 37.7 b 0.0 c -133.2 d |
-114.4 a 38.0 b 0.0 c -139.5 d |
-120.2 a 43.5 b 0.0 c -136.6 d |
-103.9 a 38.3 b 0.0 c -130.1 d |
-117.4 a 48.5 b 0.0 c -133.3 d |
NC NC NC |
|||||||
MP3 | -1313.2 a -1186.2 b 0.0 c -1340.9 d |
|||||||||||||||||||
MP3=FULL | -110.8 a 18.3 b 0.0 c -138.4 d |
-121.5 a 23.3 b 0.0 c -146.7 d |
||||||||||||||||||
MP4 | 0.0 c -142.7 d |
-119.5 a 98.0 b 0.0 c -165.5 d |
-98.8 a 32.4 b 0.0 c -120.4 d |
-108.2 a 37.9 b 0.0 c -128.4 d |
0.0 c -125.8 d |
|||||||||||||||
MP4=FULL | NC NC |
|||||||||||||||||||
B2PLYP | NC NC |
NC NC |
NC NC |
-100.4 a 48.4 b 0.0 c -111.4 d |
-118.4 a 64.5 b 0.0 c -122.0 d |
-122.8 a 64.5 b 0.0 c -124.1 d |
||||||||||||||
B2PLYP=FULL | NC NC |
NC NC |
NC NC |
|||||||||||||||||
B2PLYP=FULLultrafine | -100.6 a 48.8 b 0.0 c -111.5 d |
-105.2 a 56.0 b 0.0 c -114.5 d |
-118.2 a 65.3 b 0.0 c -121.6 d |
-123.0 a 65.1 b 0.0 c |
-122.6 a 65.3 b 0.0 c |
|||||||||||||||
Configuration interaction | CID | -125.1 a 104.2 b 0.0 c -194.1 d |
NC NC NC |
NC NC NC |
-115.4 a 19.3 b 0.0 c -145.3 d |
NC NC |
0.0 c -149.6 d |
|||||||||||||
CISD | -123.8 a 109.1 b 0.0 c -188.7 d |
NC NC NC |
NC NC NC |
-114.2 a 22.5 b 0.0 c -142.4 d |
NC NC |
0.0 c -147.4 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-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 c -151.4 d |
-110.7 a 105.7 b 0.0 c -173.5 d |
NC NC NC |
-94.8 a 112.5 b 0.0 c -155.4 d |
-103.8 a 26.5 b 0.0 c -131.9 d |
-112.1 a 26.2 b 0.0 c -138.9 d |
-115.1 a 30.2 b 0.0 c -141.8 d |
-103.3 a 32.3 b 0.0 c -134.1 d |
-114.3 a 0.0 c -140.4 d |
-118.9 a 0.0 c -136.7 d |
-104.8 a 31.9 b 0.0 c -130.9 d |
-120.2 a 0.0 c -138.6 d |
|||||||
QCISD(T) | -97.7 a 29.0 b 0.0 c -121.3 d |
0.0 c -131.0 d |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 c -183.8 d |
-115.3 a 93.0 b 0.0 c -187.5 d |
NC NC NC |
-101.8 a 96.8 b 0.0 c -170.3 d |
-107.4 a 16.3 b 0.0 c -140.8 d |
-115.2 a 16.3 b 0.0 c -147.0 d |
-118.0 a 21.4 b 0.0 c -149.1 d |
-105.9 a 23.5 b 0.0 c -142.2 d |
-116.7 a 0.0 c -147.7 d |
-121.6 a 0.0 c -143.8 d |
-106.9 a 23.0 b 0.0 c -138.2 d |
-122.7 a 0.0 c -145.0 d |
|||||||
CCSD | -103.4 a 0.0 c |
-113.8 a 0.0 c |
||||||||||||||||||
CCSD(T) | -53.4 a 76.6 b 0.0 c -121.9 d |
-109.2 a 0.0 c -131.6 d |
-99.7 a 33.2 b 0.0 c |
-115.1 a 40.4 b 0.0 c |
-118.5 a 32.9 b 0.0 c |
-120.3 a 40.8 b 0.0 c |
||||||||||||||
CCSD(T)=FULL | -97.9 a 0.0 c |
-99.6 a 0.0 c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -136.1 a 97.0 b 0.0 c -203.3 d |
-145.0 a 4.2 b 0.0 c -173.3 d |
-135.4 a 98.2 b 0.0 c -204.9 d |
-137.0 a 22.7 b 0.0 c -169.6 d |
-137.0 a 120.6 b 0.0 c -201.2 d |
-137.1 a 120.2 b 0.0 c -201.3 d |
-146.4 a 42.6 b 0.0 c -168.5 d |
||
density functional | B1B95 | 0.0 c -137.5 d |
||||||||
B3LYP | -105.4 a 97.9 b 0.0 c -132.8 d |
-114.1 a 35.9 b 0.0 c -113.7 d |
-104.3 a 99.3 b 0.0 c -134.7 d |
-110.0 a 49.0 b 0.0 c -112.8 d |
-104.6 a 120.7 b 0.0 c -128.7 d |
-104.5 a 120.1 b 0.0 c -128.6 d |
-122.1 a 72.5 b 0.0 c -116.4 d |
|||
PBEPBE | -112.1 a 69.1 b 0.0 c -95.8 d |
|||||||||
Moller Plesset perturbation | MP2 | -108.2 a 60.9 b 0.0 c -172.3 d |
-114.2 a 6.6 b 0.0 c -141.6 d |
-107.5 a 61.9 b 0.0 c -174.0 d |
-105.3 a 20.8 b 0.0 c -134.9 d |
-108.8 a 90.5 b 0.0 c -170.0 d |
-108.3 a 89.6 b 0.0 c -169.7 d |
-120.8 a 47.5 b 0.0 c -136.2 d |