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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 | -35.7403249 | -36.0467974 | 0.3064724 | 0.0000000 | 36.0467974 | ||||||
cm-1 | 3922.5 | 3478.5 | 444.0 | ||||||||
eV | -972.544 | 0.486 | -972.057 | -980.883 | 0.431 | -980.452 | 8.340 | 0.055 | 8.395 | 0.000 | 980.883 |