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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 | -138.6373970 | -138.9631026 | 0.3257055 | 0.0000000 | 138.9631026 | ||||||
cm-1 | 5816.6 | 5332.7 | 483.9 | ||||||||
eV | -3772.515 | 0.721 | -3771.794 | -3781.378 | 0.661 | -3780.717 | 8.863 | 0.060 | 8.923 | 0.000 | 3781.378 |