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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 | -75.0132883 | -75.4230945 | 0.4098062 | 0.0000000 | 75.4230945 | ||||||
cm-1 | 541.6 | 899.9 | -358.3 | ||||||||
eV | -2041.215 | 0.067 | -2041.148 | -2052.367 | 0.112 | -2052.255 | 11.151 | -0.044 | 11.107 | 0.000 | 2052.367 |