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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 | -130.0450656 | -130.4165018 | 0.3714361 | 0.0000000 | 130.4165018 | ||||||
cm-1 | 2909.6 | 2944.3 | -34.6 | ||||||||
eV | -3538.706 | 0.361 | -3538.345 | -3548.813 | 0.365 | -3548.448 | 10.107 | -0.004 | 10.103 | 0.000 | 3548.813 |