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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 | -163.3361940 | -163.7493889 | 0.4131949 | 0.0000000 | 163.7493889 | ||||||
cm-1 | 2147.8 | 3191.3 | -1043.6 | ||||||||
eV | -4444.604 | 0.266 | -4444.338 | -4455.847 | 0.396 | -4455.452 | 11.244 | -0.129 | 11.114 | 0.000 | 4455.847 |