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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 | -93.3633446 | -93.6996997 | 0.3363551 | 0.0000000 | 93.6996997 | ||||||
cm-1 | 7960.3 | 8382.3 | -422.0 | ||||||||
eV | -2540.546 | 0.987 | -2539.559 | -2549.698 | 1.039 | -2548.659 | 9.153 | -0.052 | 9.100 | 0.000 | 2549.698 |