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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 | -353.4739690 | -353.9390340 | 0.4650650 | 0.0000000 | 353.9390340 | ||||||
cm-1 | 2583.3 | 2264.7 | 318.6 | ||||||||
eV | -9618.516 | 0.320 | -9618.196 | -9631.171 | 0.281 | -9630.890 | 12.655 | 0.040 | 12.695 | 0.000 | 9631.171 |