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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 | -212.8076784 | -213.2416090 | 0.4339306 | 0.0000000 | 213.2416090 | ||||||
cm-1 | 4178.0 | 4434.9 | -256.9 | ||||||||
eV | -5790.791 | 0.518 | -5790.273 | -5802.599 | 0.550 | -5802.049 | 11.808 | -0.032 | 11.776 | 0.000 | 5802.599 |