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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 | -129.7758112 | -130.1357859 | 0.3599746 | 0.0000000 | 130.1357859 | ||||||
cm-1 | 2860.3 | 2913.2 | -53.0 | ||||||||
eV | -3531.379 | 0.355 | -3531.025 | -3541.175 | 0.361 | -3540.814 | 9.795 | -0.007 | 9.789 | 0.000 | 3541.175 |