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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 | -130.0273359 | -130.3990256 | 0.3716898 | 0.0000000 | 130.3990256 | ||||||
cm-1 | 3019.4 | 3059.9 | -40.5 | ||||||||
eV | -3538.224 | 0.374 | -3537.849 | -3548.338 | 0.379 | -3547.959 | 10.114 | -0.005 | 10.109 | 0.000 | 3548.338 |