XVII
.
C
.1.
Calculated Ionization Energy for P (Phosphorus atom)
Experimental Ionization Energy is 10.48669 eV
differences
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
original data
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical
PM6
composite
G1
10.439
G2MP2
10.385
G2
10.445
G3
10.464
G3B3
10.466
G3MP2
10.407
CBS-Q
10.446
Ionization Energies in eV
Methods
with standard
basis sets
STO-3G
3-21G
3-21G*
6-31G
6-31G*
6-31G**
6-31+G**
6-311G*
6-311G**
6-31G(2df,p)
TZVP
cc-pVDZ
cc-pVTZ
cc-pVQZ
aug-cc-pVDZ
aug-cc-pVTZ
aug-cc-pVQZ
hartree fock
HF
6.646
10.074
9.987
10.045
9.943
9.943
9.945
9.944
9.944
9.917
9.928
9.936
9.915
9.908
9.943
9.914
9.908
ROHF
10.133
10.141
10.106
10.106
10.134
10.104
10.113
10.110
density functional
LSDA
7.750
8.971
11.070
11.039
11.008
11.039
11.030
11.073
11.073
11.043
11.033
11.064
11.043
BLYP
6.949
10.208
10.181
10.204
10.167
10.167
10.201
10.208
10.209
10.168
10.151
10.180
B1B95
7.285
8.585
10.405
10.405
10.388
10.375
10.393
10.398
10.398
10.372
10.367
10.385
32.803
B3LYP
7.191
10.432
10.404
10.419
10.381
10.381
10.404
10.406
10.407
10.380
10.389
10.372
10.387
10.386
10.414
10.392
10.387
B3LYPultrafine
10.381
B3PW91
7.407
10.633
10.595
10.601
10.558
10.558
10.570
10.572
10.573
10.553
10.558
10.557
mPW1PW91
7.402
10.608
10.586
10.600
10.536
10.536
10.550
10.551
10.567
10.548
10.532
10.533
10.572
PBEPBE
7.270
10.534
10.497
10.526
10.484
10.484
10.509
10.519
10.519
10.482
10.467
10.486
10.508
10.497
Moller Plesset perturbation
MP2FC
6.433
10.021
10.224
9.998
10.189
10.189
10.193
10.209
10.209
10.456
10.264
10.318
10.483
10.395
10.498
MP2FU
10.018
10.185
10.185
10.188
10.207
10.207
10.317
10.394
MP3
10.170
MP4
9.935
10.137
10.495
Configuration interaction
CID
10.099
10.118
CISD
9.911
10.091
Quadratic configuration interaction
QCISD
9.912
9.896
10.100
10.100
10.105
10.122
10.241
10.416
QCISD(T)
10.104
10.244
10.457
Coupled Cluster
CCD
9.912
10.140
9.893
10.109
10.109
10.113
10.128
10.252
10.429
CCSD
10.101
10.242
10.418
CCSD(T)
10.104
10.244
10.458
10.339
10.476
CCSD(T)=FULL
10.098
10.240
10.450
10.335
10.468
Ionization Energies in eV
Methods with effective core potentials (
select basis sets
)
CEP-31G
CEP-31G*
CEP-121G
CEP-121G*
LANL2DZ
SDD
hartree fock
HF
10.174
10.036
10.063
9.938
10.244
10.043
density functional
B3LYP
10.495
10.435
10.373
10.329
10.546
10.399
Moller Plesset perturbation
MP2FC
10.068
10.401
9.995
10.327
10.117
9.987
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the
glossary
in section I.C. Predefined means the basis set used is determined by the method.
