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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 | -2401.7598155 | -2402.1132658 | 0.3534503 | 0.0000000 | 2402.1132658 | ||||||
cm-1 | 1206.2 | 1240.2 | -34.1 | ||||||||
eV | -65355.208 | 0.150 | -65355.059 | -65364.826 | 0.154 | -65364.672 | 9.618 | -0.004 | 9.614 | 0.000 | 65364.826 |