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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 | -631.9348905 | -632.1253256 | 0.1904351 | 0.0000000 | 632.1253256 | ||||||
cm-1 | 219.7 | 279.3 | -59.6 | ||||||||
eV | -17195.823 | 0.027 | -17195.796 | -17201.005 | 0.035 | -17200.970 | 5.182 | -0.007 | 5.175 | 0.000 | 17201.005 |