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Calculated Ionization Energy for N2H2 ((E)-diazene)

20 09 09 14 00
Experimental Ionization Energy is 9.65 ± 0.08 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G2 9.420
G3 9.376
G3B3 9.572
G4 9.553

Ionization Energies in eV
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 daug-cc-pVTZ
hartree fock HF 7.506 8.461 8.461 8.629 8.595         8.547 8.661 8.636   8.582 8.610   8.642 8.635 8.638
density functional LSDA 8.454 9.300 9.300 9.523 9.764 9.740 9.947 9.799 9.785 9.703   9.859 9.632 9.810   9.949 9.907    
BLYP 8.099 8.801 8.801 9.000 9.182 9.154 9.393 9.204 9.188 9.109   9.300 9.036 9.221     9.342    
B1B95 8.238 8.958 8.958 9.112 9.304 9.304 9.510 9.301 9.281 9.226   9.340 9.179 9.285   9.424 9.369    
B3LYP 8.327 9.052 9.052 9.248 9.426 9.392 9.594 9.438 9.419 9.343   9.504 9.286 9.434 9.485 9.583 9.533 9.530  
B3LYPultrafine   9.052     9.426 9.392 9.594 9.438       9.504 9.286 9.434   9.583 9.534    
B3PW91 8.347 9.104 9.104 9.245 9.420 9.385 9.543 9.425 9.403 9.337   9.451 9.297 9.396          
mPW1PW91 8.324 9.095 9.095 9.228 9.398 9.359 9.520 9.397 9.373 9.311   9.426 9.276 9.366   9.512 9.449    
M06-2X 8.335 9.186 9.186 9.309 9.505 9.462 9.616 9.538 9.513 9.412   9.556 9.370 9.526   9.605 9.602    
PBEPBE 8.144 8.918 8.918 9.061 9.244 9.211 9.416 9.254 9.236 9.176   9.327 9.114 9.261   9.414 9.370    
PBEPBEultrafine   8.918     9.244 9.211 9.416 9.254       9.327 9.114 9.261   9.414 9.370    
PBE1PBE 8.239 9.041 9.041 9.178 9.349 9.349 9.473 9.348 9.325 9.267   9.387 9.225 9.327   9.467 9.412    
HSEh1PBE 8.238   9.028 9.171 9.344 9.306   9.344 9.321 9.259   9.385 9.217     9.461 9.408    
TPSSh   9.063 9.063 9.160 9.314 9.277 9.435 9.325   9.223   9.355 9.183 9.290   9.420 9.375    
wB97X-D     9.103   9.458   9.583   9.428     9.458 9.393 9.403     9.474    
B97D3   9.008     9.299   9.454   9.283   9.407 9.359   9.291     9.391    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   8.460 8.460 8.715 9.085 9.142 9.337 9.096 9.201 9.265   9.265 9.073 9.407 9.525 9.441 9.541 9.583  
MP2=FULL   8.459 8.459 8.715 9.082 9.140 9.334 9.095 9.200 9.259   9.266 9.073 9.398 9.525 9.439 9.535 9.582  
MP3         9.247   9.231         9.426 9.244 9.598          
MP3=FULL         9.246   9.467         9.428 9.244 9.648          
MP4   8.568     9.147       9.260     9.323 9.142 9.461   9.511 9.595    
MP4=FULL   8.566     9.143       9.256       9.139 9.445   9.508 9.581    
B2PLYP 8.052 8.781 8.781 8.993 9.222 9.214 9.413 9.231 9.249 9.216   9.329 9.123 9.320   9.442 9.432    
B2PLYP=FULL 8.054 8.781 8.781 8.993 9.221 9.213 9.412 9.230 9.248 9.213   9.329 9.122 9.315   9.441 9.427    
Configuration interaction CID   8.579 8.579 8.813 9.166     9.191                      
CISD   8.539 8.539 8.770 9.104     9.120                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.556 8.556 8.793 9.146 9.194 9.367 9.158 9.241 9.296   9.292 9.128 9.409   9.459 9.525    
QCISD(T)         9.138     9.152       9.303 9.128 9.429   9.485 9.558    
QCISD(T)=FULL         9.133   9.369           9.125 9.407 9.518 9.482 9.537 9.568  
QCISD(TQ)         9.134   9.370           9.125     9.480      
QCISD(TQ)=FULL         9.130   9.366           9.123 9.402   9.477      
Coupled Cluster CCD   8.628 8.628 8.871 9.252 9.301 9.466 9.272 9.357 9.442   9.412 9.240 9.568   9.559      
CCSD         9.159         9.310   9.305 9.142 9.424 9.516 9.472      
CCSD=FULL         9.155         9.300   9.304 9.140     9.469      
CCSD(T)         9.145 9.199 9.381 9.160 9.253 9.316   9.312 9.136   9.541 9.493 9.569    
CCSD(T)=FULL         9.141             9.311 9.133 9.419 9.532 9.490      
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 daug-cc-pVTZ

Ionization Energies in eV
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 8.839 8.878 8.814 8.852 8.687 8.689     8.613
density functional B3LYP 9.477 9.589 9.463 9.523 9.344 9.341     9.490
PBEPBE                 9.319
Moller Plesset perturbation MP2 9.080 9.308 9.066 9.258 8.886 8.893     9.458
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.