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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 | -138.6572087 | -138.9745003 | 0.3172916 | 0.0000000 | 138.9745003 | ||||||
cm-1 | 5991.5 | 5523.9 | 467.7 | ||||||||
eV | -3773.055 | 0.743 | -3772.312 | -3781.688 | 0.685 | -3781.004 | 8.634 | 0.058 | 8.692 | 0.000 | 3781.688 |