Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology  
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index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  NCNH_{3}^{+}  9000800  Cyanamide, protonated  
b  HNCNH_{2}^{+}  9000801  diiminomethane, protonated 
composite  G1  0.0 a 120.4 b 

G2MP2  0.0 a 120.5 b 

G2  0.0 a 120.9 b 

G3  0.0 a 124.7 b 

G3B3  0.0 a 118.5 b 

G4  0.0 a 118.2 b 

CBSQ  0.0 a 125.5 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 29.1 b 
0.0 a 128.2 b 
0.0 a 128.2 b 
0.0 a 134.4 b 
0.0 a 122.4 b 
0.0 a 127.5 b 
0.0 a 126.0 b 
0.0 a 119.0 b 
0.0 a 126.4 b 
0.0 a 133.6 b 
0.0 a 123.5 b 
0.0 a 130.6 b 
0.0 a 120.8 b 
0.0 a 131.0 b 
0.0 a 123.6 b 
0.0 a 131.1 b 

density functional  LSDA  0.0 a 59.0 b 
0.0 a 138.9 b 
0.0 a 138.9 b 
0.0 a 146.4 b 
0.0 a 136.5 b 
0.0 a 141.9 b 
0.0 a 141.2 b 
0.0 a 138.7 b 
0.0 a 147.3 b 
0.0 a 150.9 b 
0.0 a 146.4 b 
0.0 a 140.1 b 
0.0 a 149.5 b 
0.0 a 142.9 b 
0.0 a 149.2 b 

BLYP  0.0 a 37.2 b 
0.0 a 115.1 b 
0.0 a 115.1 b 
0.0 a 124.9 b 
0.0 a 117.9 b 
0.0 a 122.9 b 
0.0 a 122.4 b 
0.0 a 119.2 b 
0.0 a 126.6 b 
0.0 a 130.5 b 
0.0 a 126.6 b 
0.0 a 120.8 b 
0.0 a 130.2 b 
0.0 a 124.9 b 
0.0 a 130.5 b 

B1B95  0.0 a 34.7 b 
0.0 a 123.9 b 
0.0 a 123.9 b 
0.0 a 130.9 b 
0.0 a 122.2 b 
0.0 a 122.2 b 
0.0 a 126.5 b 
0.0 a 121.8 b 
0.0 a 130.2 b 
0.0 a 135.7 b 
0.0 a 129.7 b 
0.0 a 124.1 b 
0.0 a 133.8 b 
0.0 a 127.1 b 
0.0 a 133.9 b 

B3LYP  0.0 a 35.7 b 
0.0 a 121.7 b 
0.0 a 121.7 b 
0.0 a 130.3 b 
0.0 a 121.0 b 
0.0 a 126.2 b 
0.0 a 125.6 b 
0.0 a 121.6 b 
0.0 a 129.5 b 
0.0 a 134.3 b 
0.0 a 129.2 b 
0.0 a 133.9 b 
0.0 a 122.9 b 
0.0 a 133.3 b 
0.0 a 126.9 b 
0.0 a 133.4 b 

B3LYPultrafine  0.0 a 121.7 b 
0.0 a 121.0 b 
0.0 a 126.2 b 
0.0 a 125.6 b 
0.0 a 121.6 b 
0.0 a 129.5 b 
0.0 a 122.9 b 
0.0 a 133.3 b 
0.0 a 126.9 b 
0.0 a 133.5 b 

B3PW91  0.0 a 36.4 b 
0.0 a 124.6 b 
0.0 a 124.6 b 
0.0 a 131.2 b 
0.0 a 123.1 b 
0.0 a 128.5 b 
0.0 a 127.4 b 
0.0 a 123.8 b 
0.0 a 131.9 b 
0.0 a 135.6 b 
0.0 a 130.7 b 
0.0 a 125.6 b 
0.0 a 134.8 b 
0.0 a 128.3 b 
0.0 a 134.8 b 

mPW1PW91  0.0 a 35.5 b 
0.0 a 125.2 b 
0.0 a 124.8 b 
0.0 a 131.1 b 
0.0 a 123.4 b 
0.0 a 128.8 b 
0.0 a 127.7 b 
0.0 a 123.7 b 
0.0 a 132.1 b 
0.0 a 136.0 b 
0.0 a 130.8 b 
0.0 a 125.8 b 
0.0 a 134.9 b 
0.0 a 128.3 b 
0.0 a 134.9 b 

M062X  0.0 a 30.5 b 
0.0 a 117.1 b 
0.0 a 117.1 b 
0.0 a 123.7 b 
0.0 a 119.6 b 
0.0 a 114.2 b 
0.0 a 123.1 b 
0.0 a 128.3 b 
0.0 a 122.1 b 
0.0 a 115.2 b 
0.0 a 128.4 b 
0.0 a 118.0 b 

PBEPBE  0.0 a 40.4 b 
0.0 a 118.8 b 
0.0 a 118.8 b 
0.0 a 127.4 b 
0.0 a 121.0 b 
0.0 a 126.3 b 
0.0 a 125.5 b 
0.0 a 122.0 b 
0.0 a 129.8 b 
0.0 a 132.7 b 
0.0 a 129.2 b 
0.0 a 133.8 b 
0.0 a 124.7 b 
0.0 a 132.8 b 
0.0 a 127.6 b 
0.0 a 133.1 b 

PBEPBEultrafine  0.0 a 118.8 b 
0.0 a 121.0 b 
0.0 a 126.3 b 
0.0 a 125.5 b 
0.0 a 122.0 b 
0.0 a 129.2 b 
0.0 a 124.6 b 
0.0 a 132.8 b 
0.0 a 127.5 b 
0.0 a 133.1 b 

PBE1PBE  0.0 a 36.0 b 
0.0 a 124.7 b 
0.0 a 124.7 b 
0.0 a 131.4 b 
0.0 a 123.2 b 
0.0 a 123.2 b 
0.0 a 127.6 b 
0.0 a 123.3 b 
0.0 a 131.7 b 
0.0 a 135.7 b 
0.0 a 130.7 b 
0.0 a 125.7 b 
0.0 a 134.7 b 
0.0 a 128.2 b 
0.0 a 134.9 b 

HSEh1PBE  0.0 a 35.9 b 
0.0 a 125.9 b 
0.0 a 125.9 b 
0.0 a 132.3 b 
0.0 a 123.8 b 
0.0 a 129.3 b 
0.0 a 128.3 b 
0.0 a 124.0 b 
0.0 a 132.4 b 
0.0 a 136.7 b 
0.0 a 131.7 b 
0.0 a 126.1 b 
0.0 a 135.6 b 
0.0 a 128.9 b 
0.0 a 135.7 b 

TPSSh  0.0 a 116.4 b 
0.0 a 116.4 b 
0.0 a 125.1 b 
0.0 a 118.3 b 
0.0 a 123.3 b 
0.0 a 122.4 b 
0.0 a 118.4 b 
0.0 a 116.0 b 
0.0 a 120.1 b 
0.0 a 128.8 b 
0.0 a 122.8 b 
0.0 a 129.0 b 

wB97XD  0.0 a 29.9 b 
0.0 a 123.7 b 
0.0 a 123.7 b 
0.0 a 128.8 b 
0.0 a 120.3 b 
0.0 a 125.5 b 
0.0 a 124.3 b 
0.0 a 121.1 b 
0.0 a 129.5 b 
0.0 a 134.1 b 
0.0 a 127.7 b 
0.0 a 122.2 b 
0.0 a 131.6 b 
0.0 a 124.9 b 
0.0 a 131.3 b 

B97D3  0.0 a 131.2 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  
Moller Plesset perturbation  MP2  0.0 a 59.1 b 
0.0 a 77.8 b 
0.0 a 77.8 b 
0.0 a 80.8 b 
0.0 a 88.9 b 
0.0 a 92.5 b 
0.0 a 92.2 b 
0.0 a 88.1 b 
0.0 a 96.3 b 
0.0 a 108.4 b 
0.0 a 94.6 b 
0.0 a 106.0 b 
0.0 a 87.5 b 
0.0 a 105.3 b 
0.0 a 93.1 b 
0.0 a 105.4 b 

MP2=FULL  0.0 a 59.0 b 
0.0 a 78.0 b 
0.0 a 78.0 b 
0.0 a 81.0 b 
0.0 a 90.9 b 
0.0 a 94.3 b 
0.0 a 93.8 b 
0.0 a 89.5 b 
0.0 a 98.2 b 
0.0 a 111.6 b 
0.0 a 96.0 b 
0.0 a 88.6 b 
0.0 a 111.0 b 
0.0 a 94.2 b 
0.0 a 110.8 b 

MP3  0.0 a 100.2 b 
0.0 a 102.6 b 
0.0 a 104.0 b 
0.0 a 97.5 b 

MP3=FULL  0.0 a 94.9 b 
0.0 a 94.9 b 
0.0 a 104.1 b 
0.0 a 101.7 b 
0.0 a 105.0 b 
0.0 a 104.6 b 
0.0 a 99.5 b 
0.0 a 107.6 b 
0.0 a 120.8 b 
0.0 a 94.8 b 
0.0 a 98.4 b 
0.0 a 120.4 b 
0.0 a 104.0 b 
0.0 a 121.0 b 

MP4  0.0 a 86.5 b 
0.0 a 87.7 b 
0.0 a 93.1 b 
0.0 a 92.8 b 
0.0 a 87.0 b 
0.0 a 102.3 b 
0.0 a 94.3 b 
0.0 a 102.9 b 

MP4=FULL  0.0 a 86.8 b 
0.0 a 89.1 b 
0.0 a 94.6 b 
0.0 a 88.0 b 
0.0 a 108.0 b 
0.0 a 94.0 b 
0.0 a 108.0 b 

B2PLYP  0.0 a 4.8 b 
0.0 a 106.7 b 
0.0 a 106.7 b 
0.0 a 114.0 b 
0.0 a 108.1 b 
0.0 a 113.0 b 
0.0 a 112.4 b 
0.0 a 108.1 b 
0.0 a 115.9 b 
0.0 a 122.7 b 
0.0 a 115.7 b 
0.0 a 109.0 b 
0.0 a 121.4 b 
0.0 a 113.7 b 
0.0 a 121.7 b 

B2PLYP=FULL  0.0 a 4.8 b 
0.0 a 106.7 b 
0.0 a 106.7 b 
0.0 a 114.1 b 
0.0 a 108.5 b 
0.0 a 113.4 b 
0.0 a 112.8 b 
0.0 a 108.4 b 
0.0 a 116.4 b 
0.0 a 124.2 b 
0.0 a 116.0 b 
0.0 a 109.2 b 
0.0 a 122.8 b 
0.0 a 113.9 b 
0.0 a 123.0 b 

B2PLYP=FULLultrafine  0.0 a 31.1 b 
0.0 a 126.5 b 
0.0 a 135.1 b 
0.0 a 120.7 b 
0.0 a 125.8 b 
0.0 a 124.8 b 
0.0 a 119.6 b 
0.0 a 127.9 b 
0.0 a 135.1 b 
0.0 a 117.8 b 
0.0 a 120.7 b 
0.0 a 132.2 b 
0.0 a 124.7 b 
0.0 a 132.1 b 

Configuration interaction  CID  0.0 a 98.0 b 
0.0 a 98.0 b 
0.0 a 105.3 b 
0.0 a 105.0 b 
0.0 a 103.8 b 

CISD  0.0 a 100.0 b 
0.0 a 100.0 b 
0.0 a 107.4 b 
0.0 a 105.4 b 
0.0 a 104.2 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  
Quadratic configuration interaction  QCISD  0.0 a 87.8 b 
0.0 a 87.8 b 
0.0 a 93.6 b 
0.0 a 92.2 b 
0.0 a 96.2 b 
0.0 a 95.6 b 
0.0 a 91.0 b 
0.0 a 98.5 b 
0.0 a 111.1 b 
0.0 a 97.0 b 
0.0 a 91.1 b 
0.0 a 108.2 b 
0.0 a 96.6 b 
0.0 a 108.4 b 

QCISD(T)  0.0 a 89.4 b 
0.0 a 88.3 b 
0.0 a 95.1 b 
0.0 a 88.9 b 
0.0 a 105.3 b 
0.0 a 94.9 b 
0.0 a 105.9 b 

QCISD(T)=FULL  0.0 a 90.9 b 
0.0 a 94.8 b 
0.0 a 89.8 b 
0.0 a 111.7 b 
0.0 a 95.8 b 
0.0 a 110.9 b 

Coupled Cluster  CCD  0.0 a 84.2 b 
0.0 a 84.2 b 
0.0 a 92.1 b 
0.0 a 92.4 b 
0.0 a 95.3 b 
0.0 a 94.7 b 
0.0 a 90.8 b 
0.0 a 99.1 b 
0.0 a 110.9 b 
0.0 a 96.5 b 
0.0 a 89.8 b 
0.0 a 109.6 b 
0.0 a 95.3 b 
0.0 a 109.1 b 

CCSD  0.0 a 91.6 b 
0.0 a 111.2 b 
0.0 a 96.4 b 
0.0 a 90.2 b 
0.0 a 108.2 b 
0.0 a 95.7 b 
0.0 a 108.2 b 

CCSD=FULL  0.0 a 93.5 b 
0.0 a 97.5 b 
0.0 a 91.3 b 
0.0 a 113.9 b 
0.0 a 96.8 b 
0.0 a 113.8 b 

CCSD(T)  0.0 a 89.1 b 
0.0 a 93.4 b 
0.0 a 88.0 b 
0.0 a 94.8 b 
0.0 a 88.5 b 
0.0 a 105.3 b 
0.0 a 94.5 b 
0.0 a 105.8 b 

CCSD(T)=FULL  0.0 a 90.5 b 
0.0 a 95.8 b 
0.0 a 89.4 b 
0.0 a 111.9 b 
0.0 a 95.5 b 
0.0 a 110.8 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ 
daugccpVDZ  daugccpVTZ  daugccpVQZ  Sadlej_pVTZ  CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 135.1 b 
0.0 a 118.4 b 
0.0 a 127.7 b 
0.0 a 114.2 b 
0.0 a 137.8 b 
0.0 a 137.7 b 

density functional  B3LYP  0.0 a 131.2 b 
0.0 a 117.1 b 
0.0 a 124.5 b 
0.0 a 114.3 b 
0.0 a 133.0 b 
0.0 a 132.7 b 

wB97XD  0.0 a 132.1 b 
0.0 a 120.5 b 
0.0 a 125.1 b 
0.0 a 116.8 b 
0.0 a 131.1 b 
0.0 a 130.9 b 

Moller Plesset perturbation  MP2  0.0 a 78.4 b 
0.0 a 83.5 b 
0.0 a 73.0 b 
0.0 a 78.4 b 
0.0 a 81.7 b 
0.0 a 80.9 b 