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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 | -130.0834050 | -130.4524207 | 0.3690157 | 0.0000000 | 130.4524207 | ||||||
cm-1 | 2986.7 | 3050.4 | -63.6 | ||||||||
eV | -3539.749 | 0.370 | -3539.379 | -3549.791 | 0.378 | -3549.413 | 10.041 | -0.008 | 10.034 | 0.000 | 3549.791 |