Calculated Ionization Energy for Mg (Magnesium atom)
Experimental Ionization Energy is 7.64624 eV
differences
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
original data
Ionization Energies in eV
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)
6-311+G(3df,2p)
6-311+G(3df,2pd)
TZVP
cc-pVDZ
cc-pVTZ
cc-pVQZ
aug-cc-pVDZ
aug-cc-pVTZ
aug-cc-pVQZ
daug-cc-pVTZ
hartree fock
HF
1.105
6.599
6.606
6.614
6.606
6.606
6.606
6.605
6.605
6.612
6.605
6.605
6.611
6.624
6.607
6.606
6.624
6.607
6.606
6.607
density functional
LSDA
3.365
7.480
8.140
8.175
8.153
8.153
8.153
8.157
8.157
8.162
8.157
8.157
8.168
8.183
8.153
8.153
8.183
8.153
8.153
BLYP
2.759
7.653
7.655
7.653
7.632
7.632
7.632
7.631
7.631
7.641
7.632
7.632
7.647
7.661
7.633
7.631
7.662
7.632
7.631
B1B95
2.529
7.433
7.470
7.442
7.450
7.450
7.457
75.431
7.442
7.455
7.479
7.437
7.440
7.437
19.778
B3LYP
2.799
7.745
7.748
7.751
7.730
7.729
7.729
7.727
7.727
7.738
7.728
7.728
7.743
7.760
7.728
7.726
7.760
7.728
7.726
B3LYPultrafine
2.799
7.745
7.748
7.751
7.729
7.729
7.729
7.728
7.728
7.738
7.728
7.728
7.743
7.760
7.728
7.726
7.760
7.728
7.726
B3PW91
2.606
7.531
7.549
7.569
7.549
7.549
7.548
7.542
7.542
7.556
7.542
7.542
7.557
7.576
7.541
7.542
7.576
7.541
7.542
mPW1PW91
2.527
7.507
7.539
7.550
7.516
7.516
7.516
7.508
7.521
7.536
7.521
7.521
7.537
7.555
7.520
7.521
7.555
7.520
7.521
M06-2X
2.587
7.746
7.751
7.784
7.768
7.768
7.770
7.769
7.769
7.769
7.769
7.769
7.781
7.785
7.776
7.772
7.785
7.774
7.772
PBEPBE
2.687
7.631
7.642
7.644
7.619
7.619
7.619
7.616
7.616
7.630
7.616
7.616
7.633
7.649
7.614
7.614
7.650
7.614
7.614
PBEPBEultrafine
2.687
7.631
7.642
7.644
7.619
7.619
-23.667
7.616
7.616
7.630
7.616
7.616
7.633
7.649
7.614
7.614
7.650
7.614
7.614
PBE1PBE
2.520
7.568
7.571
7.550
7.550
7.549
7.543
7.543
7.558
7.543
7.543
7.558
7.576
7.542
7.542
7.577
7.542
7.542
HSEh1PBE
2.559
7.556
7.570
7.571
7.547
7.547
7.546
7.542
7.542
7.557
7.542
7.542
7.558
7.577
7.540
7.540
7.578
7.540
7.540
TPSSh
7.550
7.549
7.555
7.532
wB97X-D
7.381
7.472
7.472
7.476
7.474
7.472
7.468
7.468
B97D3
8.065
8.020
8.021
8.018
8.018
8.024
8.024
8.023
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)
6-311+G(3df,2pd)
TZVP
cc-pVDZ
cc-pVTZ
cc-pVQZ
aug-cc-pVDZ
aug-cc-pVTZ
aug-cc-pVQZ
daug-cc-pVTZ
Moller Plesset perturbation
MP2
1.662
7.091
7.204
7.108
7.204
7.204
7.205
7.204
7.204
7.236
7.238
7.238
7.017
7.205
7.248
7.267
7.211
7.251
7.270
MP2=FULL
1.681
7.099
7.226
7.112
7.226
7.226
7.227
7.236
7.236
7.280
7.335
7.335
7.043
7.219
7.300
7.342
7.226
7.305
7.345
MP3
1.920
7.317
7.397
7.338
7.400
7.400
7.399
7.394
7.394
7.410
7.402
7.402
7.170
7.399
7.410
7.410
7.402
7.410
7.410
MP3=FULL
7.418
7.418
MP4
2.031
7.416
7.467
7.439
7.471
7.471
7.470
7.464
7.464
7.475
7.466
7.466
7.226
7.470
7.473
7.475
7.472
7.473
7.475
MP4=FULL
2.036
7.419
7.486
7.440
7.488
7.488
7.488
7.487
7.487
7.509
7.539
7.539
7.241
7.481
7.519
7.538
7.484
7.519
7.538
Configuration interaction
CID
2.090
7.468
7.510
7.491
7.513
7.513
7.512
7.507
7.507
7.520
7.512
7.512
7.242
7.514
7.519
7.522
7.514
7.519
7.522
CISD
2.090
7.472
7.516
7.495
7.519
7.519
7.519
7.512
7.512
7.527
7.518
7.518
7.258
7.519
7.525
7.529
7.520
7.526
7.529
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)
6-311+G(3df,2pd)
TZVP
cc-pVDZ
cc-pVTZ
cc-pVQZ
aug-cc-pVDZ
aug-cc-pVTZ
aug-cc-pVQZ
daug-cc-pVTZ
Quadratic configuration interaction
QCISD
2.090
7.472
7.516
7.495
7.519
7.519
7.519
7.512
7.512
7.527
7.518
7.518
7.258
7.519
7.529
7.529
7.520
7.526
7.529
QCISD(T)
2.090
7.472
7.516
7.495
7.519
7.519
7.519
7.512
7.512
7.527
7.518
7.518
7.258
7.519
7.525
7.529
7.520
7.526
7.529
Coupled Cluster
CCD
2.090
7.468
7.510
7.491
7.513
7.513
7.512
7.507
7.507
7.520
7.512
7.512
7.242
7.514
7.519
7.522
7.514
7.519
7.522
CCSD
7.472
7.516
7.495
7.519
7.519
7.519
7.512
7.512
7.527
7.518
7.518
7.258
7.519
7.525
7.529
7.520
7.526
7.529
CCSD=FULL
2.079
7.471
7.527
7.493
7.529
7.529
7.528
7.514
7.514
7.548
7.554
7.554
7.262
7.525
7.552
7.566
7.526
7.553
7.567
CCSD(T)
7.472
7.516
7.495
7.519
7.519
7.519
7.512
7.512
7.527
7.518
7.518
7.258
7.519
7.526
7.528
7.522
7.526
7.528
CCSD(T)=FULL
2.088
7.473
7.532
7.495
7.533
7.533
7.342
7.531
7.531
7.556
7.580
7.580
7.270
7.527
7.562
7.582
7.530
7.564
7.582
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)
6-311+G(3df,2pd)
TZVP
cc-pVDZ
cc-pVTZ
cc-pVQZ
aug-cc-pVDZ
aug-cc-pVTZ
aug-cc-pVQZ
daug-cc-pVTZ
Ionization Energies in eV
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.