National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for aHNN

Species with coordinate aHNN
Species Name
C3H4N2 1H-Pyrazole
C2H3N3 1H-1,2,4-Triazole
N2H4 Hydrazine
N2H4+ hydrazine cation
HN3 hydrogen azide
HN3+ Hydrazoic acid cation
N2H2 (E)-diazene
N2H2+ trans-diazene cation
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
Methods with standard basis sets
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 4.88 3.38 3.38 5.18 2.78 2.88 5.71 2.78 2.98 2.88 2.98 3.18 2.98 2.88 3.07 2.98 2.98 3.07 3.73 3.53 6.21 2.98
ROHF   5.81 5.81 2.71 5.81 5.91 5.61 5.61 6.21   5.71 5.91 6.51 5.91 5.71 6.21 5.81 5.71     6.21 5.81
density functional LSDA 7.13 0.83 0.83 2.23 1.23 1.43 0.93 2.87 1.03 1.13 3.74 3.66 1.83 0.93   1.23 3.06          
BLYP 9.18 2.88 2.88 4.48 2.78 2.68 2.48 2.28 2.38 2.48 2.65 2.47 2.78 2.28   2.66 2.27       3.91 3.31
B1B95 7.98 2.78 2.78 5.88 2.48 2.48 2.68 2.38 2.48 2.38 2.95 2.67 2.58 2.38   2.48 2.67       4.51 3.91
B3LYP 8.08 2.58 2.58 5.18 2.48 2.48 2.58 2.28 2.57 2.38 2.66 2.78 2.58 2.28 2.37 2.57 2.28 2.47 2.83 2.13 4.11 3.51
B3LYPultrafine   2.67     2.48 2.67 2.77 2.47   4.11 2.85 2.57 2.67 2.28   2.57 2.68       4.11 3.51
B3PW91 8.57 2.68 2.68 5.78 2.48 2.48 2.68 2.28 2.57 2.38 2.85 2.67 2.58 2.28   2.76 3.05       4.21 3.61
mPW1PW91 8.37 2.78 2.87 5.78 2.48 2.48 2.68 2.38 2.48 2.38 2.95 2.67 2.58 2.47   2.48 2.57       4.41 3.71
M06-2X 8.07 3.07 2.98 5.97 2.88 2.77 2.87 2.67 2.77 2.77 3.15 2.77 2.97 2.77   2.77 2.87       5.21 4.81
PBEPBE 9.67 2.68 2.87 5.87 2.58 2.58 2.58 2.28 2.38 2.48 2.75 2.57 2.68 2.28   2.47 2.37       3.81 3.31
PBEPBEultrafine   2.87     2.58 2.77 2.67 2.47   3.81 2.75 2.57 2.87 2.47   2.57 2.37       3.81 3.31
PBE1PBE 8.37 2.87 2.87 6.27 2.48 2.67 2.87 2.47 2.67 2.57 2.95 2.77 2.77 2.47   2.67 2.57       4.41 3.71
HSEh1PBE 8.37 3.08 2.97 6.27 2.57 2.67 2.98 2.47 2.57 2.47 2.95 2.67 2.67 2.68   2.67 2.57       4.31 3.61
TPSSh 10.25 2.87 2.87 4.67 2.58 2.77 2.88 2.57 3.05 2.58 2.85 2.57 2.97 2.48 2.85 2.57 2.47 2.85     4.61 4.01
wB97X-D 9.55 3.55 3.98 7.05 2.68 3.15 2.88 2.95 2.68 3.05 3.05 2.78 3.08 2.58 3.05 3.15 2.68 2.64     4.81 4.21
B97D3 10.95 2.78 3.15 5.95 2.48 3.05 2.48 2.85 2.38 2.95 2.18 2.28 3.15 2.28 2.65 2.85 2.18 2.75     4.01 2.75
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 9.07 2.28 2.28 3.48 2.48 2.58 2.58 2.38 2.78 2.48 2.85 2.88 2.88 2.67 2.47 2.77 2.77 2.06 3.63 2.93 4.91 4.41
MP2=FULL 6.57 2.37 2.37 3.77 2.48 2.58 2.48 2.28 2.87 2.57 2.75 2.67 3.07 2.57 2.37 2.67 2.57 2.06 3.63 2.73 4.81 3.71
ROMP2 14.51 2.71 2.71 1.01 3.81 4.41 4.21 3.51 5.21 4.21 4.01 4.61 5.31 4.51   4.91         4.91 4.31
MP3         2.78   2.78       2.34 2.06 2.16 1.86                
MP3=FULL   2.54 2.54 4.74 2.58 2.44 2.88 2.44 2.34 2.34 2.44 2.06 2.16 1.96   2.34 2.34          
MP4 4.82 2.47     2.67     2.44 2.87 2.83 2.34 2.16 2.56 2.67   2.16 2.06          
MP4=FULL   2.46     2.36       2.26   2.34   2.56 2.06   2.16 1.96          
B2PLYP 8.27 2.47 2.47 4.67 2.67 2.67 2.67 2.37 2.57 2.57 2.75 2.57 2.77 2.48   2.57 2.37       4.41 3.81
B2PLYP=FULL 8.27 4.17 2.47 4.67 2.67 2.57 3.07 2.37 2.57 2.47 2.85 2.57 2.77 2.37   2.57 2.37       4.31 3.61
B2PLYP=FULLultrafine 9.25 2.75 2.75 5.45   2.95 3.05 2.75 2.95 2.85 2.85 2.95 4.81 3.81   2.95 3.71       4.31 3.61
Configuration interaction CID 8.63 2.77 2.77 4.07 2.68     2.77 3.83 3.23 3.35   6.71 5.71             6.21 5.61
CISD 8.23 2.77 2.77 3.97 2.68     2.77 3.73 3.23 3.25   6.71 5.71             6.21 5.61
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 8.33 2.68 2.87 3.57 2.78 3.07 2.97 2.77 2.98 2.87 3.25 3.07 3.37 2.97   3.07 2.97       6.41 5.71
QCISD(T)         2.97 1.52 0.92 2.77 1.42 1.22 3.15 2.97 3.37 2.97   3.07 2.77       6.11 5.51
QCISD(T)=FULL         2.87   2.87       3.05   3.37 2.77 2.67 3.07 2.67 2.57     6.01 5.01
QCISD(TQ)         1.22   0.92           1.92 1.12   1.12 0.72          
QCISD(TQ)=FULL         1.22   0.92           1.82 0.92   1.12 0.52          
Coupled Cluster CCD 9.23 2.87 2.87 3.67 2.88 3.07 3.07 2.87 3.27 2.87 3.35 3.07 3.37 2.97   3.07 2.87   4.23 3.53 6.51 5.91
CCSD         3.07 3.73 3.53 2.77 4.03 2.97 3.25 3.07 3.37 2.97 2.77 3.07 2.97 3.23     6.51 5.91
CCSD=FULL         2.97         2.87 3.25 3.07 3.37 2.87 2.77 3.07 2.87 3.03     6.41 5.41
CCSD(T)         2.97 3.07 2.97 2.77 3.17 2.97 3.15 3.07 3.47 2.97 2.77 3.07 2.77 3.15 4.23 3.53 6.21 5.61
CCSD(T)=FULL         2.87           3.05 2.97 3.37 2.77 2.67 3.07 2.67 3.05 4.13 3.33 6.11 5.01
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 4.98 3.18 4.48 2.98 4.98 4.98     2.88
ROHF                 5.71
density functional BLYP                 3.31
B1B95 5.98 2.68             3.81
B3LYP 4.98 2.98 4.08 2.58 5.08 4.98     2.58
B3LYPultrafine                 3.51
B3PW91                 3.51
mPW1PW91                 3.71
M06-2X                 4.71
PBEPBE                 2.58
PBEPBEultrafine                 3.31
PBE1PBE                 3.71
HSEh1PBE                 3.51
TPSSh                 4.11
wB97X-D 6.95 3.55 5.75 3.15 6.55 6.45     4.11
B97D3                 3.41
Moller Plesset perturbation MP2 3.38 3.18 2.98 2.98 3.28 3.18     2.48
MP2=FULL                 4.21
ROMP2                 4.41
B2PLYP                 3.91
B2PLYP=FULL                 3.81
B2PLYP=FULLultrafine                 3.81
Configuration interaction CID                 5.61
CISD                 5.61
Quadratic configuration interaction QCISD                 5.81
QCISD(T)                 5.61
QCISD(T)=FULL                 5.51
Coupled Cluster CCD                 6.01
CCSD                 5.91
CCSD=FULL                 5.81
CCSD(T)                 5.71
CCSD(T)=FULL                 5.61
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.