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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 | -796.4503307 | -796.7832448 | 0.3329141 | 0.0000000 | 796.7832448 | ||||||
cm-1 | 3986.8 | 3949.5 | 37.3 | ||||||||
eV | -21672.516 | 0.494 | -21672.021 | -21681.575 | 0.490 | -21681.085 | 9.059 | 0.005 | 9.064 | 0.000 | 21681.575 |