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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 | -138.7557610 | -139.0790681 | 0.3233071 | 0.0000000 | 139.0790681 | ||||||
cm-1 | 5737.4 | 5225.1 | 512.3 | ||||||||
eV | -3775.736 | 0.711 | -3775.025 | -3784.534 | 0.648 | -3783.886 | 8.798 | 0.064 | 8.861 | 0.000 | 3784.534 |