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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 | -30.5883299 | -30.9389320 | 0.3506021 | 0.0000000 | 30.9389320 | ||||||
cm-1 | 5627.8 | 5090.7 | 537.1 | ||||||||
eV | -832.351 | 0.698 | -831.653 | -841.891 | 0.631 | -841.260 | 9.540 | 0.067 | 9.607 | 0.000 | 841.891 |