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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 | -130.0101583 | -130.3791907 | 0.3690324 | 0.0000000 | 130.3791907 | ||||||
cm-1 | 3031.9 | 3116.4 | -84.5 | ||||||||
eV | -3537.756 | 0.376 | -3537.380 | -3547.798 | 0.386 | -3547.412 | 10.042 | -0.010 | 10.031 | 0.000 | 3547.798 |