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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 | -75.0134679 | -75.4223706 | 0.4089027 | 0.0000000 | 75.4223706 | ||||||
cm-1 | 561.1 | 895.6 | -334.5 | ||||||||
eV | -2041.220 | 0.070 | -2041.151 | -2052.347 | 0.111 | -2052.236 | 11.127 | -0.041 | 11.085 | 0.000 | 2052.347 |