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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 | -130.0343422 | -130.4143101 | 0.3799679 | 0.0000000 | 130.4143101 | ||||||
cm-1 | 2858.5 | 2835.6 | 22.8 | ||||||||
eV | -3538.414 | 0.354 | -3538.060 | -3548.754 | 0.352 | -3548.402 | 10.339 | 0.003 | 10.342 | 0.000 | 3548.754 |