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  NNOH^{+}  76412549  Nitrous Oxide, Oprotonated  
b  HNNO^{+}  107190772  Nitrous oxide, Nprotonated 
composite  G1  0.0 a 11.8 b 

G2MP2  0.0 a 11.5 b 

G2  0.0 a 12.2 b 

G3  0.0 a 9.7 b 

G3B3  0.0 a 13.5 b 

G4  0.0 a 15.3 b 

CBSQ  0.0 a 11.3 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 211.0 b 
0.0 a 140.5 b 
0.0 a 111.0 b 
0.0 a 87.1 b 
0.0 a 93.1 b 
0.0 a 94.2 b 
0.0 a 82.0 b 
0.0 a 90.7 b 
0.0 a 86.3 b 
0.0 a 94.6 b 
0.0 a 88.3 b 
0.0 a 87.2 b 
0.0 a 88.1 b 
0.0 a 86.9 b 
0.0 a 87.9 b 

density functional  LSDA  0.0 a 9.0 b 
0.0 a 36.5 b 
0.0 a 36.5 b 
0.0 a 46.2 b 
0.0 a 39.4 b 
0.0 a 35.1 b 
0.0 a 33.1 b 
0.0 a 47.7 b 
0.0 a 40.3 b 
0.0 a 37.1 b 
0.0 a 39.0 b 
0.0 a 40.1 b 
0.0 a 37.1 b 
0.0 a 35.7 b 
0.0 a 36.7 b 

BLYP  0.0 a 31.8 b 
0.0 a 5.3 b 
0.0 a 5.3 b 
0.0 a 21.3 b 
0.0 a 19.8 b 
0.0 a 15.6 b 
0.0 a 13.3 b 
0.0 a 26.5 b 
0.0 a 19.2 b 
0.0 a 17.6 b 
0.0 a 17.5 b 
0.0 a 19.7 b 
0.0 a 16.9 b 
0.0 a 16.0 b 
0.0 a 16.5 b 

B1B95  0.0 a 65.0 b 
0.0 a 19.3 b 
0.0 a 19.3 b 
0.0 a 3.5 b 
0.0 a 0.8 b 
0.0 a 0.8 b 
0.0 a 7.2 b 
0.0 a 5.8 b 
0.0 a 2.2 b 
0.0 a 2.6 b 
0.0 a 3.7 b 
0.0 a 0.8 b 
0.0 a 3.8 b 
0.0 a 3.5 b 
0.0 a 3.9 b 

B3LYP  0.0 a 61.0 b 
0.0 a 16.0 b 
0.0 a 16.0 b 
0.0 a 0.2 b 
0.0 a 0.9 b 
0.0 a 3.6 b 
0.0 a 5.6 b 
0.0 a 7.7 b 
0.0 a 0.0 b 
0.0 a 0.9 b 
0.0 a 1.7 b 
0.0 a 1.1 b 
0.0 a 0.9 b 
0.0 a 1.5 b 
0.0 a 2.3 b 
0.0 a 1.8 b 

B3LYPultrafine  0.0 a 16.0 b 
0.0 a 0.9 b 
0.0 a 3.7 b 
0.0 a 5.6 b 
0.0 a 7.7 b 
0.0 a 1.7 b 
0.0 a 0.9 b 
0.0 a 1.6 b 
0.0 a 2.3 b 
0.0 a 1.8 b 

B3PW91  0.0 a 53.7 b 
0.0 a 10.3 b 
0.0 a 10.3 b 
0.0 a 4.8 b 
0.0 a 7.1 b 
0.0 a 2.4 b 
0.0 a 0.7 b 
0.0 a 13.9 b 
0.0 a 6.0 b 
0.0 a 4.9 b 
0.0 a 4.4 b 
0.0 a 6.9 b 
0.0 a 4.3 b 
0.0 a 4.2 b 
0.0 a 4.2 b 

mPW1PW91  0.0 a 61.5 b 
0.0 a 16.5 b 
0.0 a 16.5 b 
0.0 a 1.0 b 
0.0 a 2.4 b 
0.0 a 2.4 b 
0.0 a 4.1 b 
0.0 a 9.2 b 
0.0 a 1.1 b 
0.0 a 0.2 b 
0.0 a 0.5 b 
0.0 a 2.3 b 
0.0 a 0.4 b 
0.0 a 0.4 b 
0.0 a 0.6 b 

M062X  0.0 a 103.0 b 
0.0 a 56.8 b 
0.0 a 56.8 b 
0.0 a 34.6 b 
0.0 a 30.0 b 
0.0 a 34.6 b 
0.0 a 36.3 b 
0.0 a 24.8 b 
0.0 a 33.2 b 
0.0 a 31.1 b 
0.0 a 35.3 b 
0.0 a 30.9 b 
0.0 a 33.4 b 
0.0 a 32.6 b 
0.0 a 33.3 b 

PBEPBE  0.0 a 21.6 b 
0.0 a 13.8 b 
0.0 a 13.8 b 
0.0 a 29.8 b 
0.0 a 29.0 b 
0.0 a 24.5 b 
0.0 a 22.5 b 
0.0 a 35.8 b 
0.0 a 28.2 b 
0.0 a 26.2 b 
0.0 a 26.5 b 
0.0 a 26.0 b 
0.0 a 29.0 b 
0.0 a 25.4 b 
0.0 a 25.4 b 
0.0 a 25.0 b 

PBEPBEultrafine  0.0 a 13.8 b 
0.0 a 29.0 b 
0.0 a 24.5 b 
0.0 a 22.5 b 
0.0 a 35.8 b 
0.0 a 26.5 b 
0.0 a 29.0 b 
0.0 a 25.4 b 
0.0 a 25.4 b 
0.0 a 25.0 b 

PBE1PBE  0.0 a 59.1 b 
0.0 a 14.9 b 
0.0 a 14.9 b 
0.0 a 0.8 b 
0.0 a 4.1 b 
0.0 a 4.1 b 
0.0 a 2.4 b 
0.0 a 10.9 b 
0.0 a 2.8 b 
0.0 a 1.9 b 
0.0 a 1.0 b 
0.0 a 4.1 b 
0.0 a 1.0 b 
0.0 a 1.3 b 
0.0 a 0.8 b 

HSEh1PBE  0.0 a 58.9 b 
0.0 a 12.9 b 
0.0 a 12.9 b 
0.0 a 1.9 b 
0.0 a 4.8 b 
0.0 a 0.0 b 
0.0 a 1.7 b 
0.0 a 11.7 b 
0.0 a 3.7 b 
0.0 a 2.8 b 
0.0 a 1.9 b 
0.0 a 4.8 b 
0.0 a 2.0 b 
0.0 a 1.9 b 
0.0 a 1.8 b 

TPSSh  0.0 a 46.5 b 
0.0 a 12.3 b 
0.0 a 12.3 b 
0.0 a 6.9 b 
0.0 a 11.4 b 
0.0 a 6.8 b 
0.0 a 5.1 b 
0.0 a 17.3 b 
0.0 a 9.6 b 
0.0 a 8.5 b 
0.0 a 7.4 b 
0.0 a 10.7 b 
0.0 a 7.9 b 
0.0 a 8.1 b 
0.0 a 7.7 b 

wB97XD  0.0 a 72.8 b 
0.0 a 21.3 b 
0.0 a 21.3 b 
0.0 a 10.2 b 
0.0 a 6.4 b 
0.0 a 11.2 b 
0.0 a 12.9 b 
0.0 a 0.5 b 
0.0 a 7.6 b 
0.0 a 8.4 b 
0.0 a 8.6 b 
0.0 a 6.9 b 
0.0 a 8.3 b 
0.0 a 9.1 b 
0.0 a 8.2 b 

B97D3  0.0 a 22.4 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 2.9 b 
0.0 a 2.9 b 
0.0 a 12.2 b 
0.0 a 13.8 b 
0.0 a 7.8 b 
0.0 a 6.2 b 
0.0 a 24.8 b 
0.0 a 11.8 b 
0.0 a 15.7 b 
0.0 a 10.4 b 
0.0 a 11.6 b 
0.0 a 12.5 b 
0.0 a 10.7 b 
0.0 a 10.0 b 
0.0 a 11.4 b 

MP2=FULL  0.0 a 2.8 b 
0.0 a 2.8 b 
0.0 a 12.3 b 
0.0 a 14.9 b 
0.0 a 9.0 b 
0.0 a 7.2 b 
0.0 a 25.6 b 
0.0 a 12.9 b 
0.0 a 17.9 b 
0.0 a 10.9 b 
0.0 a 13.2 b 
0.0 a 15.2 b 
0.0 a 10.9 b 
0.0 a 15.9 b 

MP3  0.0 a 46.5 b 
0.0 a 54.3 b 
0.0 a 54.0 b 
0.0 a 46.2 b 
0.0 a 46.5 b 

MP3=FULL  0.0 a 87.2 b 
0.0 a 87.2 b 
0.0 a 69.1 b 
0.0 a 45.3 b 
0.0 a 51.2 b 
0.0 a 53.2 b 
0.0 a 36.3 b 
0.0 a 48.8 b 
0.0 a 37.8 b 
0.0 a 54.4 b 
0.0 a 45.6 b 
0.0 a 41.4 b 
0.0 a 44.3 b 
0.0 a 40.1 b 

MP4  0.0 a 20.6 b 
0.0 a 19.9 b 
0.0 a 19.3 b 
0.0 a 17.6 b 
0.0 a 18.1 b 
0.0 a 17.0 b 
0.0 a 14.1 b 
0.0 a 17.4 b 

MP4=FULL  0.0 a 20.9 b 
0.0 a 20.8 b 
0.0 a 20.6 b 
0.0 a 18.7 b 
0.0 a 21.3 b 
0.0 a 15.5 b 
0.0 a 21.8 b 

B2PLYP  0.0 a 48.3 b 
0.0 a 6.8 b 
0.0 a 6.8 b 
0.0 a 9.0 b 
0.0 a 7.8 b 
0.0 a 2.7 b 
0.0 a 0.7 b 
0.0 a 15.7 b 
0.0 a 6.2 b 
0.0 a 6.6 b 
0.0 a 4.3 b 
0.0 a 7.3 b 
0.0 a 4.4 b 
0.0 a 4.2 b 
0.0 a 4.3 b 

B2PLYP=FULL  0.0 a 48.2 b 
0.0 a 6.8 b 
0.0 a 6.8 b 
0.0 a 9.0 b 
0.0 a 8.1 b 
0.0 a 3.1 b 
0.0 a 1.0 b 
0.0 a 16.0 b 
0.0 a 6.5 b 
0.0 a 7.2 b 
0.0 a 4.4 b 
0.0 a 7.5 b 
0.0 a 5.6 b 
0.0 a 4.4 b 
0.0 a 5.6 b 

B2PLYP=FULLultrafine  0.0 a 122.0 b 
0.0 a 70.6 b 
0.0 a 70.6 b 
0.0 a 51.1 b 
0.0 a 38.9 b 
0.0 a 44.1 b 
0.0 a 45.9 b 
0.0 a 32.4 b 
0.0 a 40.8 b 
0.0 a 39.4 b 
0.0 a 43.5 b 
0.0 a 38.9 b 
0.0 a 40.4 b 
0.0 a 40.6 b 
0.0 a 40.4 b 

Configuration interaction  CID  0.0 a 85.2 b 
0.0 a 85.2 b 
0.0 a 65.5 b 
0.0 a 49.1 b 
0.0 a 40.2 b 

CISD  0.0 a 80.3 b 
0.0 a 80.3 b 
0.0 a 61.1 b 
0.0 a 45.4 b 
0.0 a 36.1 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 66.4 b 
0.0 a 66.4 b 
0.0 a 47.6 b 
0.0 a 33.3 b 
0.0 a 39.1 b 
0.0 a 41.4 b 
0.0 a 23.5 b 
0.0 a 36.0 b 
0.0 a 29.3 b 
0.0 a 40.0 b 
0.0 a 33.4 b 
0.0 a 34.9 b 
0.0 a 35.0 b 
0.0 a 34.5 b 

QCISD(T)  0.0 a 14.6 b 
0.0 a 3.5 b 
0.0 a 20.1 b 
0.0 a 14.6 b 
0.0 a 16.0 b 
0.0 a 16.3 b 
0.0 a 15.4 b 

QCISD(T)=FULL  0.0 a 13.5 b 
0.0 a 21.6 b 
0.0 a 14.0 b 
0.0 a 11.1 b 
0.0 a 15.4 b 
0.0 a 10.5 b 

QCISD(TQ)  0.0 a 25.9 b 
0.0 a 33.9 b 
0.0 a 25.3 b 
0.0 a 26.1 b 
0.0 a 26.6 b 

QCISD(TQ)=FULL  0.0 a 24.7 b 
0.0 a 32.8 b 
0.0 a 24.6 b 
0.0 a 25.7 b 

Coupled Cluster  CCD  0.0 a 80.6 b 
0.0 a 80.6 b 
0.0 a 60.7 b 
0.0 a 44.9 b 
0.0 a 51.0 b 
0.0 a 52.7 b 
0.0 a 35.6 b 
0.0 a 48.2 b 
0.0 a 39.7 b 
0.0 a 51.7 b 
0.0 a 45.3 b 
0.0 a 45.6 b 
0.0 a 45.5 b 
0.0 a 44.7 b 

CCSD  0.0 a 39.5 b 
0.0 a 34.7 b 
0.0 a 46.2 b 
0.0 a 39.3 b 
0.0 a 40.4 b 
0.0 a 40.4 b 
0.0 a 39.8 b 

CCSD=FULL  0.0 a 38.3 b 
0.0 a 32.2 b 
0.0 a 45.5 b 
0.0 a 38.6 b 
0.0 a 35.1 b 
0.0 a 39.4 b 
0.0 a 34.4 b 

CCSD(T)  0.0 a 17.6 b 
0.0 a 23.5 b 
0.0 a 6.7 b 
0.0 a 23.3 b 
0.0 a 17.7 b 
0.0 a 18.9 b 
0.0 a 19.2 b 
0.0 a 18.3 b 

CCSD(T)=FULL  0.0 a 16.5 b 
0.0 a 22.6 b 
0.0 a 17.0 b 
0.0 a 13.9 b 
0.0 a 18.3 b 
0.0 a 13.3 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 130.3 b 
0.0 a 93.9 b 
0.0 a 129.7 b 
0.0 a 100.1 b 
0.0 a 117.8 b 
0.0 a 117.6 b 

density functional  B3LYP  0.0 a 18.3 b 
0.0 a 11.5 b 
0.0 a 20.6 b 
0.0 a 14.4 b 
0.0 a 2.5 b 
0.0 a 2.8 b 

wB97XD  0.0 a 25.1 b 
0.0 a 16.8 b 
0.0 a 27.5 b 
0.0 a 19.5 b 
0.0 a 11.6 b 
0.0 a 11.8 b 

Moller Plesset perturbation  MP2  0.0 a 6.7 b 
0.0 a 3.1 b 
0.0 a 7.8 b 
0.0 a 1.8 b 
0.0 a 5.4 b 
0.0 a 5.0 b 