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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 | -597.3232115 | -597.6931618 | 0.3699503 | 0.0000000 | 597.6931618 | ||||||
cm-1 | 1162.8 | 991.7 | 171.1 | ||||||||
eV | -16253.991 | 0.144 | -16253.847 | -16264.058 | 0.123 | -16263.935 | 10.067 | 0.021 | 10.088 | 0.000 | 16264.058 |