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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 | -75.1145376 | -75.5728997 | 0.4583620 | 0.0000000 | 75.5728997 | ||||||
cm-1 | 1546.7 | 1831.8 | -285.1 | ||||||||
eV | -2043.971 | 0.192 | -2043.779 | -2056.443 | 0.227 | -2056.216 | 12.473 | -0.035 | 12.437 | 0.000 | 2056.443 |