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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 | -138.1493922 | -138.4626522 | 0.3132600 | 0.0000000 | 138.4626522 | ||||||
cm-1 | 5758.7 | 5275.9 | 482.8 | ||||||||
eV | -3759.236 | 0.714 | -3758.522 | -3767.760 | 0.654 | -3767.106 | 8.524 | 0.060 | 8.584 | 0.000 | 3767.760 |