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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 | -4.9200842 | -5.2384267 | 0.3183425 | 0.0000000 | 5.2384267 | ||||||
cm-1 | 228.3 | 511.4 | -283.1 | ||||||||
eV | -133.882 | 0.028 | -133.854 | -142.545 | 0.063 | -142.481 | 8.663 | -0.035 | 8.627 | 0.000 | 142.545 |