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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 | -243.3368328 | -243.7072334 | 0.3704006 | 0.0000000 | 243.7072334 | ||||||
cm-1 | 2880.4 | 3881.9 | -1001.6 | ||||||||
eV | -6621.532 | 0.357 | -6621.175 | -6631.611 | 0.481 | -6631.130 | 10.079 | -0.124 | 9.955 | 0.000 | 6631.611 |