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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 | -396.7502538 | -396.8141222 | 0.0638684 | 0.0000000 | 396.8141222 | ||||||
cm-1 | 97.9 | 163.5 | -65.7 | ||||||||
eV | -10796.123 | 0.012 | -10796.111 | -10797.861 | 0.020 | -10797.841 | 1.738 | -0.008 | 1.730 | 0.000 | 10797.861 |