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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 | -56.8102679 | -56.9385031 | 0.1282353 | 0.0000000 | 56.9385031 | ||||||
cm-1 | 10726.5 | 6733.2 | 3993.3 | ||||||||
eV | -1545.886 | 1.330 | -1544.556 | -1549.375 | 0.835 | -1548.541 | 3.489 | 0.495 | 3.985 | 0.000 | 1549.375 |