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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 | -298.9996494 | -299.2775071 | 0.2778577 | -298.9988229 | 0.2786842 | ||||||
cm-1 | 398.2 | 355.4 | 42.8 | ||||||||
eV | -8136.194 | 0.049 | -8136.145 | -8143.755 | 0.044 | -8143.711 | 7.561 | 0.005 | 7.566 | -8136.172 | 7.583 |