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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 | -2648.3346220 | -2648.7162300 | 0.3816080 | 0.0000000 | 2648.7162300 | ||||||
cm-1 | 455.3 | 367.8 | 87.5 | ||||||||
eV | -72064.850 | 0.056 | -72064.794 | -72075.234 | 0.046 | -72075.188 | 10.384 | 0.011 | 10.395 | 0.000 | 72075.234 |