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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 | -153.8446906 | -154.2975555 | 0.4528648 | 0.0000000 | 154.2975555 | ||||||
cm-1 | 784.6 | 1193.6 | -409.0 | ||||||||
eV | -4186.327 | 0.097 | -4186.230 | -4198.650 | 0.148 | -4198.502 | 12.323 | -0.051 | 12.272 | 0.000 | 4198.650 |