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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 | -130.0012235 | -130.3543943 | 0.3531708 | 0.0000000 | 130.3543943 | ||||||
cm-1 | 2955.6 | 3059.1 | -103.6 | ||||||||
eV | -3537.513 | 0.366 | -3537.147 | -3547.123 | 0.379 | -3546.744 | 9.610 | -0.013 | 9.597 | 0.000 | 3547.123 |