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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 | -138.4085520 | -138.7214605 | 0.3129085 | 0.0000000 | 138.7214605 | ||||||
cm-1 | 5788.5 | 5310.5 | 478.0 | ||||||||
eV | -3766.288 | 0.718 | -3765.571 | -3774.803 | 0.658 | -3774.144 | 8.515 | 0.059 | 8.574 | 0.000 | 3774.803 |