Adapted from: Joseph B. Mann, "Atomic Structure Calculations I. Hartree-Fock Energy Results for the Elements H through Lr",

Report LA-3690 (Los Alamos National Laboratory, 1967)

 

 

 

 

 

 

Numerical Hartree-Fock AO energies (a.u., minus sign omitted):

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Color coding:

valence

marginal core

core

marginal deep core

deep core

 

 

Main group elements:

 

 

 

 

 

 

 

 

 

H

He

 

 

 

 

 

 

 

 

1s

0.5000

0.9180

 

 

 

 

 

 

 

 

 

Li

Be

B

C

N

O

F

Ne

 

 

1s

2.4777

4.7327

7.6953

11.3384

15.6664

20.6809

26.3827

32.7724

 

 

2s

0.1963

0.3093

0.4947

0.7121

0.9637

1.2504

1.5725

1.9304

 

 

2p

 

 

0.3099

0.4069

0.5087

0.6162

0.7300

0.8504

 

 

 

Na

Mg

Al

Si

P

S

Cl

Ar

 

 

1s

40.4785

49.0317

58.5009

68.8192

79.9889

92.0104

104.8839

118.6098

 

 

2s

2.7970

3.7677

4.9107

6.1630

7.5287

9.0099

10.6074

12.3221

 

 

2p

1.5181

2.2822

3.2183

4.2624

5.4184

6.6880

8.0722

9.5714

 

 

3s

0.1821

0.2531

0.3934

0.5436

0.7064

0.8827

1.0729

1.2773

 

 

3p

 

 

0.2100

0.2787

0.3506

0.4263

0.5064

0.5910

 

 

 

K

Ca

Ga

Ge

As

Se

Br

Kr

 

 

1s

133.5325

149.3631

378.8181

405.2501

432.6014

460.8717

490.0596

520.1645

 

 

2s

14.4899

16.8227

48.1683

52.1560

56.3251

60.6735

65.1998

69.9029

 

 

2p

11.5193

13.6293

42.4939

46.2419

50.1690

54.2735

58.5541

63.0096

 

 

3s

1.7488

2.2454

6.3946

7.1968

8.0446

8.9367

9.8719

10.8494

 

 

3p

0.9544

1.3407

4.4823

5.1673

5.8955

6.6661

7.4782

8.3315

 

 

3d

1.1934

1.6406

2.1276

2.6542

3.2202

3.8252

 

 

4s

0.1475

0.1955

0.4246

0.5571

0.6951

0.8402

0.9927

1.1529

 

 

4p

 

 

0.2085

0.2693

0.3301

0.3925

0.4571

0.5242

 

 

 

Rb

Sr

In

Sn

Sb

Te

I

Xe

 

 

1s

551.4565

583.6870

997.7965

1041.2240

1085.5970

1130.9160

1177.1815

1224.3925

 

 

2s

75.0490

80.3905

149.3945

156.9813

164.7690

172.7580

180.9481

189.3390

 

 

2p

67.9060

72.9958

139.1718

146.4938

154.0157

161.7379

169.6601

177.7822

 

 

3s

12.1332

13.4750

29.6245

31.6034

33.6480

35.7583

37.9342

40.1754

 

 

3p

9.4877

10.6999

25.3742

27.2135

29.1179

31.0875

33.1221

35.2214

 

 

3d

4.7323

5.6944

17.5895

19.1679

20.8099

22.5159

24.2855

26.1187

 

 

4s

1.5235

1.8968

4.9767

5.5170

6.0748

6.6505

7.2443

7.8562

 

 

4p

0.8101

1.0982

3.5072

3.9735

4.4562

4.9560

5.4733

6.0083

 

 

4d

1.0631

1.3735

1.6994

2.0418

2.4012

2.7779

 

 

5s

0.1377

0.1785

0.3727

0.4793

0.5889

0.7027

0.8211

0.9444

 

 

5p

 

 

0.1973

0.2486

0.2992

0.3506

0.4032

0.4573

 

 

 

Cs

Ba

Tl

Pb

Bi

Po

At

Rn

 

 

1s

1272.7635

1322.0880

2851.5050

2925.3310

3000.1195

3075.8715

3152.5870

3230.2655

 

 

2s

198.1426

207.1532

484.5593

498.5974

512.8515

527.3220

542.0085

556.9115

 

 

2p

186.3159

195.0556

465.7258

479.4846

493.4588

507.6490

522.0545

536.6755

 

 

3s

42.6928

45.2806

117.1502

121.2423

125.4155

129.6699

134.0053

138.4216

 

 

3p

37.5957

40.0395

108.1966

112.1304

116.1446

120.2397

124.4153

128.6712

 

 

3d

28.2260

30.4021

91.7084

95.3480

99.0670

102.8656

106.7438

110.7011

 

 

4s

8.6954

9.5563

26.8834

28.2240

29.5981

31.0057

32.4467

33.9206

 

 

4p

6.7685

7.5493

22.9176

24.1665

25.4483

26.7631

28.1108

29.4911

 

 

4d

3.3795

4.0015

15.6529

16.7250

17.8288

18.9646

20.1321

21.3312

 

 

4f

5.7852

6.5866

7.4194

8.2839

9.1800

10.1076

 

 

5s

1.2316

1.5127

4.6187

5.0596

5.5082

5.9652

6.4310

6.9058

 

 

5p

0.6835

0.9039

3.2313

3.6147

4.0050

4.4032

4.8098

5.2252

 

 

5d

0.9683

1.2245

1.4874

1.7583

2.0379

2.3263

 

 

6s

0.1237

0.1575

0.3611

0.4589

0.5582

0.6602

0.7654

0.8740

 

 

6p

0.1924

0.2398

0.2862

0.3327

0.3799

0.4280

 

 

 

 

 

 

 

 

 

 

 

 

 

Transition metals:

 

 

 

 

 

 

 

 

 

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

1s

165.8992

183.2827

201.5220

220.4413

240.5799

261.4001

283.0824

305.6269

328.7927

353.3042

2s

19.0806

21.4349

23.8969

26.2684

29.1598

31.9646

34.8866

37.9265

40.8189

44.3616

2p

15.6682

17.8030

20.0444

22.1984

24.8624

27.4426

30.1383

32.9503

35.6179

38.9248

3s

2.5673

2.8820

3.1988

3.3324

3.5510

4.1892

4.5366

4.8936

5.0119

5.6378

3p

1.5745

1.8029

2.0335

2.0962

2.5111

2.7605

3.0177

3.2830

3.3248

3.8393

3d

0.3437

0.4058

0.4612

0.3225

0.5612

0.6079

0.6531

0.6971

0.4912

0.7825

4s

0.2101

0.2219

0.2324

0.2075

0.2513

0.2601

0.2686

0.2768

0.2385

0.2925

4p

 

 

 

 

 

 

 

 

 

 

 

Y

Zr

Nb

Mo

Tc

Ru

Rh

Pd

Ag

Cd

1s

616.7480

650.7100

685.4655

721.2365

758.0685

795.5255

834.0450

873.3135

913.8315

955.3115

2s

85.8106

91.3843

96.9975

102.8863

109.0976

115.1721

121.5701

127.9657

134.8775

142.0059

2p

78.1642

83.4852

88.8460

94.4800

100.4341

106.2531

112.3930

118.5306

125.1811

132.0469

3s

14.7589

16.0617

17.2696

18.6196

20.1586

21.4274

22.8865

24.2090

25.9177

27.7085

3p

11.8542

13.0265

14.1041

15.3219

16.7263

17.8624

19.1866

20.3742

21.9453

23.5971

3d

6.5995

7.5225

8.3520

9.3195

10.4711

11.3570

12.4284

13.3634

14.6781

16.0719

4s

2.1689

2.4247

2.5578

2.7937

3.1726

3.2692

3.5103

3.5873

4.0015

4.4505

4p

1.3012

1.4925

1.5772

1.7536

2.0594

2.1134

2.2977

2.3301

2.6768

3.0535

4d

0.2498

0.3109

0.2677

0.3122

0.4807

0.4011

0.4460

0.3360

0.5374

0.7636

5s

0.1961

0.2086

0.1950

0.2004

0.2350

0.2094

0.2132

0.0000

0.2200

0.2649

5p

 

 

 

 

 

 

 

 

 

 

 

La

Hf

Ta

W

Re

Os

Ir

Pt

Au

Hg

1s

1372.2745

2231.8015

2296.8370

2362.8225

2429.7580

2497.6420

2566.4750

2636.0745

2706.7930

2778.6390

2s

216.2757

369.3353

381.3025

393.4733

405.8468

418.4224

431.1994

444.0131

457.1816

470.7342

2p

203.9070

352.9815

364.6764

376.5739

388.6733

400.9741

413.4756

426.0137

438.9052

452.1794

3s

47.8440

85.4178

88.6393

91.9323

95.2957

98.7283

102.2294

105.6345

109.2606

113.1364

3p

42.4588

77.8583

80.9280

84.0683

87.2782

90.5566

93.9027

97.1527

100.6224

104.3406

3d

32.5534

63.9547

66.7430

69.6004

72.5259

75.5184

78.5772

81.5390

84.7187

88.1452

4s

10.3454

17.8035

18.6949

19.6110

20.5507

21.5130

22.4970

23.3378

24.3537

25.5733

4p

8.2589

14.6278

15.4350

16.2658

17.1193

17.9944

18.8905

19.6440

20.5706

21.6989

4d

4.5536

8.8869

9.5309

10.1965

10.8830

11.5898

12.3162

12.9005

13.6554

14.6096

4f

1.4362

1.8152

2.2143

2.6333

3.0717

3.5292

3.8434

4.3283

5.0124

5s

1.7044

2.5248

2.7297

2.9339

3.1384

3.3440

3.5509

3.6067

3.8088

4.1820

5p

1.0494

1.5371

1.6966

1.8563

2.0171

2.1796

2.3440

2.3733

2.5343

2.8508

5d

0.2688

0.2992

0.3516

0.4029

0.4538

0.5048

0.5562

0.4764

0.5210

0.7142

6s

0.1704

0.2104

0.2197

0.2277

0.2347

0.2409

0.2466

0.2180

0.2208

0.2610

6p