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Calculated Ionization Energy for Li3 (Lithium trimer)

Experimental Ionization Energy is 4.08 ± 0.05 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
semi-empirical AM1  
PM3  
PM6  
composite G2 4.067
G3 4.157
G3B3 4.175
G4 4.164
CBS-Q 4.190

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 3.187 3.867 3.867 3.838 3.890 3.890 3.901 3.956 3.956 3.932 3.750 3.968 3.993 3.994 3.979 3.995 3.994
density functional LSDA 4.061 4.597 4.597 4.594 4.602 4.602 4.611 4.643 4.643 4.615 4.606 4.637 4.649   4.637 4.651  
SVWN   4.597     4.602 4.602 4.611 4.643 4.643 4.615   4.637 4.649   4.637 4.651  
BLYP 3.603 4.109 4.109 4.091 4.097 4.097 4.110 4.124 4.124 4.101 4.089 4.135 4.132        
B1B95 3.486 4.048 4.048 4.051 4.069 4.069   4.085 4.085 4.066 4.069 4.096 4.098   4.096 4.098  
B3LYP 3.666 4.189 4.189 4.175 4.183 4.183 4.194 4.214 4.214 4.187 4.171 4.222 4.221 4.221 4.221 4.222 4.220
B3LYPultrafine   4.189     4.183 4.183 4.194 4.214     4.171 4.222 4.222   4.221 4.222  
B3PW91 3.641 4.206 4.206 4.209 4.223 4.223 4.230 4.252 4.252 4.235 4.195 4.258 4.263        
mPW1PW91 3.630 4.207 4.207 4.204 4.219 4.219 4.227 4.253 4.253 4.232 4.189 4.258 4.264   4.259 4.266  
M06-2X 3.502 3.944 3.944 3.994 4.017 4.017 4.031 4.036 4.036 4.016 4.024 4.031 4.040   4.034 4.043  
PBEPBE 3.722 4.274 4.274 4.264 4.274 4.274 4.283 4.300 4.300 4.281 4.252 4.312 4.310   4.309 4.311  
PBEPBEultrafine   4.274     4.274 4.274 4.283 4.300     4.252 4.312 4.310   4.309 4.311  
PBE1PBE 3.640 4.218 4.218 4.212 4.225 4.225 4.234 4.257 4.257 4.237 4.197 4.266 4.269   4.265 4.271  
HSEh1PBE 3.644 4.220 4.220 4.213 4.226 4.226   4.258 4.258 4.236 4.200 4.266 4.270   4.266 4.270  
TPSSh   4.204 4.204 4.197 4.220 4.220 4.227 4.259     4.189 4.269 4.278   4.271 4.280  
wB97X-D     3.916   3.937   3.945   3.968   3.919 3.945 3.992     3.994  
B97D3   4.023     4.051       4.062             4.087  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 3.083 3.799 3.799 3.780   3.780 3.795   3.841 3.780 3.772 3.829 3.836 3.823 3.836 3.833 3.822
MP2=FULL 3.086 3.801 3.801 3.782 3.785 3.785 3.799 3.850 3.850 3.804 3.775 3.835 3.850 3.852 3.844 3.852 3.851
MP3         3.773   3.789       3.800 3.814 3.827        
MP3=FULL         3.778   3.794       3.803 3.821 3.844        
MP4   3.818     3.795       3.855   3.824 3.835 3.852   3.843 3.851  
MP4=FULL   3.821     3.800       3.867     3.842 3.870   3.853 3.874  
B2PLYP 3.415 4.005 4.005 3.988 3.999 3.999 4.013 4.040 4.040 4.007 3.974 4.043 4.049   4.046 4.050  
B2PLYP=FULL 3.416 4.006 4.006 3.990 4.000 4.000 4.014 4.044 4.044 4.013 3.975 4.046 4.054   4.049 4.056  
Configuration interaction CID   3.825 3.825 3.813 3.798     3.857                  
CISD         3.959     4.024                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   3.982 3.982 3.963 3.976 3.976 3.990 4.041 4.041 3.990 3.884 4.032 4.049   4.043 4.049  
QCISD(T)         4.005           3.897 4.064 4.085   4.073 4.087  
QCISD(T)=FULL         4.009   4.023         4.070 4.102 4.126 4.083 4.107 4.126
QCISD(TQ)=FULL         4.022   4.037         4.085 4.117 4.141 4.098 4.122  
Coupled Cluster CCD   3.825 3.825 3.813 3.798 3.798 3.814 3.857 3.857 3.789 3.819 3.839 3.847   3.847 3.845  
CCSD         3.976           3.882 4.032 4.049 4.045 4.042 4.049 4.045
CCSD=FULL         3.980           3.884 4.040 4.064 4.083 4.052 4.068 4.082
CCSD(T)         4.003           3.895 4.062 4.081 4.081 4.072 4.079 4.084
CCSD(T)=FULL         4.005           3.898 4.066 4.097 4.122 4.079 4.101 4.121
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3.874 3.938 3.935 3.985 3.897 3.912
density functional B3LYP 4.070 4.079 4.126 4.132 4.214 4.210
Moller Plesset perturbation MP2 3.782 3.789 3.867 3.862 3.826 3.845
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.