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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 | -94.2066048 | -94.5561024 | 0.3494977 | 0.0000000 | 94.5561024 | ||||||
cm-1 | 7777.6 | 8436.9 | -659.3 | ||||||||
eV | -2563.492 | 0.964 | -2562.528 | -2573.002 | 1.046 | -2571.956 | 9.510 | -0.082 | 9.429 | 0.000 | 2573.002 |