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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 | -129.7627692 | -130.1304050 | 0.3676358 | 0.0000000 | 130.1304050 | ||||||
cm-1 | 3603.2 | 2958.0 | 645.2 | ||||||||
eV | -3531.025 | 0.447 | -3530.578 | -3541.028 | 0.367 | -3540.662 | 10.004 | 0.080 | 10.084 | 0.000 | 3541.028 |