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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 | -540.7077173 | -541.0406662 | 0.3329489 | 0.0000000 | 541.0406662 | ||||||
cm-1 | 1161.7 | 965.3 | 196.4 | ||||||||
eV | -14713.405 | 0.144 | -14713.261 | -14722.465 | 0.120 | -14722.346 | 9.060 | 0.024 | 9.084 | 0.000 | 14722.465 |