XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for BeH2 (beryllium dihydride)
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.Ionization Energies in eV
composite | G3 | 11.569 |
---|---|---|
G3B3 | 11.550 | |
G4 | 11.550 | |
CBS-Q | 11.595 |
Ionization Energies in eV
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.454 | 10.770 | 10.770 | 10.749 | 10.729 | 10.695 | 10.715 | 10.687 | 10.651 | 10.645 | 10.712 | 10.639 | 10.630 | 10.640 | 10.638 | 10.632 | 10.639 | 10.633 | |
density functional | BLYP | 11.219 | 11.190 | 11.168 | ||||||||||||||||
B3LYP | 11.420 | 11.517 | 11.453 | |||||||||||||||||
M06-2X | 11.464 | 11.473 | ||||||||||||||||||
PBEPBE | 11.237 | |||||||||||||||||||
wB97X-D | 11.657 | 11.457 | ||||||||||||||||||
B97D3 | 11.292 | 11.298 | 11.263 | 11.261 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 10.692 | 11.100 | 11.100 | 11.079 | 11.164 | 11.312 | 11.334 | 11.176 | 11.347 | 11.360 | 11.301 | 11.307 | 11.441 | 11.497 | 11.342 | 11.459 | |||
MP2=FULL | 10.692 | 11.102 | 11.102 | 11.081 | 11.169 | 11.319 | 11.341 | 11.185 | 11.358 | 11.373 | 11.306 | 11.312 | 11.470 | 11.534 | 11.352 | 11.506 | ||||
MP3 | 11.255 | 11.429 | ||||||||||||||||||
MP4 | 11.204 | 11.272 | 11.530 | 11.452 | 11.492 | 11.615 | 11.537 | 11.628 | ||||||||||||
MP4=FULL | 11.206 | 11.279 | 11.541 | 11.497 | 11.647 | 11.546 | 11.679 | |||||||||||||
B2PLYP=FULLultrafine | 11.327 | 11.357 | 11.442 | 11.452 | ||||||||||||||||
Configuration interaction | CID | 11.194 | 11.194 | 11.172 | 11.246 | 11.277 | ||||||||||||||
CISD | 11.162 | 11.130 | 11.189 | 11.248 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 11.175 | 11.143 | 11.206 | 11.413 | 11.436 | 11.270 | 11.498 | 11.498 | 11.418 | 11.451 | 11.584 | 11.500 | |||||||
QCISD(T) | 11.205 | 11.419 | 11.453 | 11.591 | 11.504 | 11.604 | ||||||||||||||
Coupled Cluster | CCD | 11.207 | 11.207 | 11.185 | 11.264 | 11.450 | 11.472 | 11.298 | 11.525 | 11.530 | 11.452 | 11.488 | 11.610 | 11.534 | 11.622 | |||||
CCSD | 11.207 | 11.418 | 11.452 | 11.584 | 11.500 | 11.596 | 11.626 | |||||||||||||
CCSD=FULL | 11.211 | 11.422 | 11.455 | 11.617 | 11.654 | 11.508 | 11.644 | 11.662 | ||||||||||||
CCSD(T) | 11.204 | 11.419 | 11.453 | 11.591 | 11.631 | 11.504 | 11.604 | 11.634 | ||||||||||||
CCSD(T)=FULL | 11.423 | 11.456 | 11.622 | 11.659 | 11.511 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.704 | 10.701 | 10.792 | 10.735 | 10.792 | 10.613 | 10.634 | ||
density functional | B3LYP | 11.473 | 11.550 | 11.465 | 11.602 | 11.363 | ||||
Moller Plesset perturbation | MP2 | 11.025 | 11.152 | 11.122 | 11.217 | 11.117 | 10.928 | 11.412 |