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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -212.6336859 | -212.9773843 | 0.3436984 | 0.0000000 | 212.9773843 | ||||||
cm-1 | 2348.6 | 1708.9 | 639.7 | ||||||||
eV | -5786.057 | 0.291 | -5785.766 | -5795.409 | 0.212 | -5795.197 | 9.353 | 0.079 | 9.432 | 0.000 | 5795.409 |