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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 | -54.7421944 | -55.2452238 | 0.5030294 | 0.0000000 | 55.2452238 | ||||||
cm-1 | 1434.7 | 1576.8 | -142.1 | ||||||||
eV | -1489.611 | 0.178 | -1489.433 | -1503.299 | 0.195 | -1503.103 | 13.688 | -0.018 | 13.671 | 0.000 | 1503.299 |