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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 | -130.0220684 | -130.3893222 | 0.3672539 | 0.0000000 | 130.3893222 | ||||||
cm-1 | 2825.3 | 2834.7 | -9.4 | ||||||||
eV | -3538.080 | 0.350 | -3537.730 | -3548.074 | 0.351 | -3547.722 | 9.993 | -0.001 | 9.992 | 0.000 | 3548.074 |