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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 | -890.4575046 | -890.7913042 | 0.3337996 | 0.0000000 | 890.7913042 | ||||||
cm-1 | 3903.8 | 3575.4 | 328.4 | ||||||||
eV | -24230.581 | 0.484 | -24230.097 | -24239.664 | 0.443 | -24239.221 | 9.083 | 0.041 | 9.124 | 0.000 | 24239.664 |