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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 | -15.4581030 | -15.8773461 | 0.4192431 | 0.0000000 | 15.8773461 | ||||||
cm-1 | 1835.0 | 2744.2 | -909.3 | ||||||||
eV | -420.636 | 0.228 | -420.409 | -432.045 | 0.340 | -431.704 | 11.408 | -0.113 | 11.295 | 0.000 | 432.045 |