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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 | -953.7373480 | -954.0648725 | 0.3275244 | 0.0000000 | 954.0648725 | ||||||
cm-1 | 3618.6 | 3254.9 | 363.7 | ||||||||
eV | -25952.513 | 0.449 | -25952.064 | -25961.425 | 0.404 | -25961.022 | 8.912 | 0.045 | 8.957 | 0.000 | 25961.425 |