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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 | -138.4604379 | -138.7732536 | 0.3128157 | 0.0000000 | 138.7732536 | ||||||
cm-1 | 5737.9 | 5319.3 | 418.7 | ||||||||
eV | -3767.700 | 0.711 | -3766.989 | -3776.212 | 0.660 | -3775.553 | 8.512 | 0.052 | 8.564 | 0.000 | 3776.212 |