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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 | -74.5714853 | -74.9148436 | 0.3433584 | 0.0000000 | 74.9148436 | ||||||
cm-1 | 513.7 | 898.0 | -384.3 | ||||||||
eV | -2029.193 | 0.064 | -2029.130 | -2038.537 | 0.111 | -2038.425 | 9.343 | -0.048 | 9.296 | 0.000 | 2038.537 |