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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 | -75.5082596 | -75.9093423 | 0.4010827 | 0.0000000 | 75.9093423 | ||||||
cm-1 | 642.7 | 904.1 | -261.4 | ||||||||
eV | -2054.684 | 0.080 | -2054.605 | -2065.598 | 0.112 | -2065.486 | 10.914 | -0.032 | 10.882 | 0.000 | 2065.598 |