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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 | -198.1116820 | -198.7078219 | 0.5961399 | 0.0000000 | 198.7078219 | ||||||
cm-1 | 609.6 | 509.4 | 100.3 | ||||||||
eV | -5390.893 | 0.076 | -5390.817 | -5407.115 | 0.063 | -5407.052 | 16.222 | 0.012 | 16.234 | 0.000 | 5407.115 |