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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 | -81.5223025 | -81.8649205 | 0.3426180 | 0.0000000 | 81.8649205 | ||||||
cm-1 | 1651.9 | 1423.7 | 228.2 | ||||||||
eV | -2218.335 | 0.205 | -2218.130 | -2227.658 | 0.177 | -2227.481 | 9.323 | 0.028 | 9.351 | 0.000 | 2227.658 |