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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 | -113.5697705 | -113.8689145 | 0.2991440 | 0.0000000 | 113.8689145 | ||||||
cm-1 | 3479.5 | 2699.8 | 779.8 | ||||||||
eV | -3090.391 | 0.431 | -3089.959 | -3098.531 | 0.335 | -3098.196 | 8.140 | 0.097 | 8.237 | 0.000 | 3098.531 |