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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 | -90.0663153 | -90.3000922 | 0.2337769 | 0.0000000 | 90.3000922 | ||||||
cm-1 | 772.7 | 976.4 | -203.7 | ||||||||
eV | -2450.829 | 0.096 | -2450.733 | -2457.190 | 0.121 | -2457.069 | 6.361 | -0.025 | 6.336 | 0.000 | 2457.190 |