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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 | -137.5451151 | -137.8592176 | 0.3141025 | 0.0000000 | 137.8592176 | ||||||
cm-1 | 5657.9 | 5225.8 | 432.1 | ||||||||
eV | -3742.793 | 0.701 | -3742.091 | -3751.340 | 0.648 | -3750.692 | 8.547 | 0.054 | 8.601 | 0.000 | 3751.340 |