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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 | -299.6731953 | -299.9725975 | 0.2994022 | 0.0000000 | 299.9725975 | ||||||
cm-1 | 383.0 | 327.7 | 55.3 | ||||||||
eV | -8154.522 | 0.047 | -8154.475 | -8162.669 | 0.041 | -8162.629 | 8.147 | 0.007 | 8.154 | 0.000 | 8162.669 |