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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 | -75.3117061 | -75.7569924 | 0.4452863 | -75.2855109 | 0.4714815 | ||||||
cm-1 | 667.5 | 892.7 | -225.2 | ||||||||
eV | -2049.336 | 0.083 | -2049.253 | -2061.453 | 0.111 | -2061.342 | 12.117 | -0.028 | 12.089 | -2048.623 | 12.830 |