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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 | -130.0458733 | -130.4082231 | 0.3623498 | 0.0000000 | 130.4082231 | ||||||
cm-1 | 2915.1 | 2879.2 | 35.9 | ||||||||
eV | -3538.728 | 0.361 | -3538.367 | -3548.588 | 0.357 | -3548.231 | 9.860 | 0.004 | 9.864 | 0.000 | 3548.588 |