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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 | -323.8002784 | -324.3255260 | 0.5252476 | 0.0000000 | 324.3255260 | ||||||
cm-1 | 2044.8 | 2593.6 | -548.7 | ||||||||
eV | -8811.054 | 0.254 | -8810.800 | -8825.346 | 0.322 | -8825.025 | 14.293 | -0.068 | 14.225 | 0.000 | 8825.346 |