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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 | -75.3934264 | -75.7808809 | 0.3874545 | 0.0000000 | 75.7808809 | ||||||
cm-1 | 650.2 | 909.9 | -259.7 | ||||||||
eV | -2051.559 | 0.081 | -2051.479 | -2062.103 | 0.113 | -2061.990 | 10.543 | -0.032 | 10.511 | 0.000 | 2062.103 |