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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 | -62.2342203 | -62.6411315 | 0.4069112 | 0.0000000 | 62.6411315 | ||||||
cm-1 | 526.3 | 480.9 | 45.4 | ||||||||
eV | -1693.479 | 0.065 | -1693.414 | -1704.552 | 0.060 | -1704.492 | 11.073 | 0.006 | 11.078 | 0.000 | 1704.552 |