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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 | -389.1069353 | -389.3808085 | 0.2738733 | 0.0000000 | 389.3808085 | ||||||
cm-1 | 487.1 | 400.4 | 86.7 | ||||||||
eV | -10588.138 | 0.060 | -10588.078 | -10595.591 | 0.050 | -10595.541 | 7.452 | 0.011 | 7.463 | 0.000 | 10595.591 |