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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 | -75.3507274 | -75.7982540 | 0.4475266 | 0.0000000 | 75.7982540 | ||||||
cm-1 | 646.7 | 844.3 | -197.6 | ||||||||
eV | -2050.398 | 0.080 | -2050.317 | -2062.575 | 0.105 | -2062.471 | 12.178 | -0.024 | 12.153 | 0.000 | 2062.575 |