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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 | -129.7659414 | -130.1301635 | 0.3642221 | 0.0000000 | 130.1301635 | ||||||
cm-1 | 4222.1 | 2866.2 | 1355.9 | ||||||||
eV | -3531.111 | 0.523 | -3530.587 | -3541.022 | 0.355 | -3540.666 | 9.911 | 0.168 | 10.079 | 0.000 | 3541.022 |