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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 | -130.0219853 | -130.3913878 | 0.3694025 | 0.0000000 | 130.3913878 | ||||||
cm-1 | 2979.5 | 3035.4 | -55.9 | ||||||||
eV | -3538.078 | 0.369 | -3537.709 | -3548.130 | 0.376 | -3547.754 | 10.052 | -0.007 | 10.045 | 0.000 | 3548.130 |