許慧霖-第五週作業

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-31G*
(Hartree)

B3LYP
6-31G*
(Hartree)

MP2
6-31G*
(Hartree)

CCSD(T)
6-31++G(d.p)
(Hartree)
(spartan)

B3LYP
6-31++G(d.p)
(Hartree)
(spartan)

MP2
6-31++G(d.p)
(Hartree)
(spartan)

H

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s1

-0.49823

-0.50027

-0.49823

-0.49880

-0.50167

-0.49880

He

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s2

-2.87016

-2.90705

-2.86636

-2.88737

-2.90705

-2.88064

Li

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-7.43137

-7.49098

-7.43137

-7.43156

-7.49120

0.00000

Be

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s22s2

-14.61344

-14.66844

-14.59326

-14.61502

-14.67075

-14.59558

B

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-24.57967

-24.65435

-24.55872

-24.58390

-24.65956

-24.56311

C

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-37.75274

-37.84628

-37.73297

-37.75667

-37.85133

-37.73661

N

quartet
(2 * 3/2 +1)

1/2 * 3 = 3/2

3
1s22s22p3

-54.47380

-54.58449

-54.45701

-54.47641

-54.58778

-54.45920

O

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-74.89664

-75.06062

-74.88004

-74.90265

-75.06760

-74.88529

F

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p5

-99.49889

-99.71554

-99.48727

-99.51104

-99.73059

-99.49882

Ne

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s22p6

-128.62855

-128.89436

-128.62472

-128.64471

-128.91616

-128.64088

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-311+G(2df,2p)
(Hartree)

B3LYP 
6-311+G(2df,2p)
(Hartree)

MP2
6-311+G(2df,2p)
(Hartree)

CCSD(T)
aug-cc-PVTZ
(Hartree)

B3LYP 
aug-cc-PVTZ
(Hartree)

MP2
aug-cc-PVTZ
(Hartree)

H

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s1

-0.49981

-0.50216

-0.49981

-0.49981

-0.50216

-0.49981

He

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s2

-2.89057

-2.91303

-2.88458

-2.90023

-2.91451

-2.89429

Li

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-7.43203

-7.49133

-7.43203

-7.43270

-7.49202

-7.43270

Be

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s22s2

-14.61724

-14.67131

-14.59887

-14.61843

-14.67245

-14.60105

B

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-24.59502

-24.66263

-24.57199

-24.59810

-24.66376

-24.57615

C

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-37.77397

-37.85744

-37.75083

-37.78076

-37.85857

-37.75849

N

quartet
(2 * 3/2 +1)

1/2 * 3 = 3/2

3
1s22s22p3

-54.50329

-54.60072

-54.48485

-54.51471

-54.60178

-54.49662

O

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-74.95334

-75.09006

-74.93517

-74.97396

-75.09186

-74.95490

F

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p5

-99.59197

-99.76078

-99.57860

-99.62036

-99.76287

-99.60536

Ne

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s22p6

-128.76828

-128.96040

-128.76402

-128.80245

-128.96186

-128.79618

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-31G*
(Hartree)

B3LYP
6-31G*
(Hartree)

MP2
6-31G*
(Hartree)

CCSD(T)
6-31++G(d.p)
(Hartree)
(spartan)

B3LYP
6-31++G(d.p)
(Hartree)
(spartan)

MP2
6-31++G(d.p)
(Hartree)
(spartan)

H-

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s2

-0.43138

-0.46182

-0.42891

-0.51239

-0.53432

-0.50363

He-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-1.49532

-1.58456

-1.49532

-1.51237

-1.58456

-1.50911

Li-

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s2

-7.43982

-7.49682

-7.42439

-7.45212

-7.51133

-7.44067

Be-

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-14.53843

-14.61378

-14.52109

-14.58922

-14.66221

-14.57128

B-

triplet
（2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-24.52254

-24.61457

-24.50575

-24.58123

-24.67481

-24.56115

C-

quartet
（2 * 3/2 + 1)

1/2 * 3 = 3/2

3
1s22s22p3

-37.73844

-37.84427

-37.72437

-37.79034

-37.90140

-37.77281

N-

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-54.38736

-54.52864

-54.37066

-54.44930

-54.59283

-54.42716

O-

doublet
(2 * 1/2 +1)

1/2 * 1 = 1/2

1
1s22s22p5

-74.87051

-75.05273

-74.85775

-74.93884

-75.12722

-74.92525

F-

single
(2 * 0 + 1)

1/2 * 0 = 0

0
1s22s22p6

-99.53063

-99.75409

-99.52661

-99.62429

-99.85970

-99.62385

Ne-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p63s1

-126.93401

-127.28624

-126.92296

-128.37087

-128.66503

-128.36681

 

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-311+G(2df,2p)
(Hartree)

B3LYP 
6-311+G(2df,2p)
(Hartree)

MP2
6-311+G(2df,2p)
(Hartree)

CCSD(T)
aug-cc-PVTZ
(Hartree)

B3LYP 
aug-cc-PVTZ
(Hartree)

MP2
aug-cc-PVTZ
(Hartree)

H-

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s2

-0.48851

-0.50986

-0.48291

-0.49631

-0.50989

-0.48910

He-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-2.06882

-2.12713

-2.06436

-2.27115

-2.31407

-2.26566

Li-

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s2

-7.45452

-7.51184

-7.44344

-7.45452

-7.50530

-7.43818

Be-

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-14.59750

-14.66312

-14.57854

-14.58506

-14.65067

-14.56800

B-

triplet
（2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-24.59909

-24.67752

-24.57598

-24.59057

-24.66369

-24.56928

C-

quartet
（2 * 3/2 + 1)

1/2 * 3 = 3/2

3
1s22s22p3

-37.81426

-37.90730

-37.79369

-37.81426

-37.88864

-37.78700

N-

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-54.48081

-54.60577

-54.45745

-54.48081

-54.57227

-54.44259

O-

doublet
(2 * 1/2 +1)

1/2 * 1 = 1/2

1
1s22s22p5

-74.99200

-75.14920

-74.97782

-74.98127

-75.11458

-74.96569

F-

single
(2 * 0 + 1)

1/2 * 0 = 0

0
1s22s22p6

-99.70495

-99.88869

-99.70383

-99.69838

-99.85018

-99.69339

Ne-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p63s1

-128.50232

-128.71846

-128.49843

-127.73298

-127.95793

-127.72531

1 hartree = 627.5095 kcal/mol（資料來源：https://lab409chem.ccu.edu.tw/var/file/80/1080/img/866/qchem.pdf）

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-31G*
(kcal/mol)

B3LYP
6-31G*
(kcal/mol)

MP2
6-31G*
(kcal/mol)

CCSD(T)
6-31++G(d.p)
(kcal/mol)

B3LYP
6-31++G(d.p)
(kcal/mol)

MP2
6-31++G(d.p)
(kcal/mol)

H

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s1

-312.6

-313.9

-312.6

-313.0

-314.8

-313.0

He

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s2

-1801.1

-1824.2

-1798.7

-1811.8

-1824.2

-1807.6

Li

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-4663.3

-4700.7

-4663.3

-4663.4

-4700.8

0.0

Be

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s22s2

-9170.1

-9204.6

-9157.4

-9171.1

-9206.0

-9158.9

B

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-15424.0

-15470.8

-15410.8

-15426.6

-15474.1

-15413.6

C

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-23690.2

-23748.9

-23677.8

-23692.7

-23752.1

-23680.1

N

quartet
(2 * 3/2 +1)

1/2 * 3 = 3/2

3
1s22s22p3

-34182.8

-34252.3

-34172.3

-34184.5

-34254.3

-34173.7

O

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-46998.4

-47101.3

-46987.9

-47002.1

-47105.6

-46991.2

F

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p5

-62436.5

-62572.4

-62429.2

-62444.1

-62581.9

-62436.5

Ne

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s22p6

-80715.6

-80882.4

-80713.2

-80725.8

-80896.1

-80723.4

 

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-311+G(2df,2p)
(kcal/mol)

B3LYP 
6-311+G(2df,2p)
(kcal/mol)

MP2
6-311+G(2df,2p)
(kcal/mol)

CCSD(T)
aug-cc-PVTZ
(kcal/mol)

B3LYP 
aug-cc-PVTZ
(kcal/mol)

MP2
aug-cc-PVTZ
(kcal/mol)

H

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s1

-313.6

-315.1

-313.6

-313.6

-315.1

-313.6

He

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s2

-1813.9

-1828.0

-1810.1

-1819.9

-1828.9

-1816.2

Li

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-4663.7

-4700.9

-4663.7

-4664.1

-4701.3

-4664.1

Be

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s22s2

-9172.5

-9206.4

-9160.9

-9173.2

-9207.1

-9162.3

B

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-15433.6

-15476.0

-15419.2

-15435.5

-15476.7

-15421.8

C

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-23703.5

-23755.9

-23689.0

-23707.8

-23756.6

-23693.8

N

quartet
(2 * 3/2 +1)

1/2 * 3 = 3/2

3
1s22s22p3

-34201.3

-34262.5

-34189.8

-34208.5

-34263.1

-34197.1

O

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-47033.9

-47119.7

-47022.5

-47046.9

-47120.9

-47034.9

F

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p5

-62494.9

-62600.8

-62486.5

-62512.7

-62602.1

-62503.3

Ne

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s22p6

-80803.3

-80923.9

-80800.6

-80824.8

-80924.8

-80820.8

 

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-31G*
(kcal/mol)

B3LYP
6-31G*
(kcal/mol)

MP2
6-31G*
(kcal/mol)

CCSD(T)
6-31++G(d.p)
(kcal/mol)

B3LYP
6-31++G(d.p)
(kcal/mol)

MP2
6-31++G(d.p)
(kcal/mol)

H-

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s2

-270.7

-289.8

-269.1

-321.5

-335.3

-316.0

He-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-938.3

-994.3

-938.3

-949.0

-994.3

-947.0

Li-

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s2

-4668.6

-4704.3

-4658.9

-4676.3

-4713.4

-4669.1

Be-

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-9123.0

-9170.3

-9112.1

-9154.9

-9200.7

-9143.6

B-

triplet
（2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-15388.1

-15445.9

-15377.6

-15425.0

-15483.7

-15412.4

C-

quartet
（2 * 3/2 + 1)

1/2 * 3 = 3/2

3
1s22s22p3

-23681.2

-23747.6

-23672.4

-23713.8

-23783.5

-23702.8

N-

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-34128.6

-34217.2

-34118.1

-34167.5

-34257.5

-34153.6

O-

doublet
(2 * 1/2 +1)

1/2 * 1 = 1/2

1
1s22s22p5

-46982.0

-47096.3

-46974.0

-47024.8

-47143.0

-47016.3

F-

single
(2 * 0 + 1)

1/2 * 0 = 0

0
1s22s22p6

-62456.4

-62596.6

-62453.9

-62515.2

-62662.9

-62514.9

Ne-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p63s1

-79652.3

-79873.3

-79645.4

-80553.9

-80738.5

-80551.4

 

Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)

unpaired electron

CCSD(T)
6-311+G(2df,2p)
(kcal/mol)

B3LYP 
6-311+G(2df,2p)
(kcal/mol)

MP2
6-311+G(2df,2p)
(kcal/mol)

CCSD(T)
aug-cc-PVTZ
(kcal/mol)

B3LYP 
aug-cc-PVTZ
(kcal/mol)

MP2
aug-cc-PVTZ
(kcal/mol)

H-

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s2

-306.5

-319.9

-303.0

-311.4

-320.0

-306.9

He-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s1

-1298.2

-1334.8

-1295.4

-1425.2

-1452.1

-1421.7

Li-

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s22s2

-4677.8

-4713.8

-4670.8

-4677.8

-4709.6

-4667.5

Be-

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p1

-9160.1

-9201.2

-9148.2

-9152.3

-9193.4

-9141.6

B-

triplet
（2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p2

-15436.2

-15485.4

-15421.7

-15430.8

-15476.7

-15417.5

C-

quartet
（2 * 3/2 + 1)

1/2 * 3 = 3/2

3
1s22s22p3

-23728.8

-23787.2

-23715.9

-23728.8

-23775.5

-23711.7

N-

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s22s22p4

-34187.2

-34265.6

-34172.6

-34187.2

-34244.6

-34163.2

O-

doublet
(2 * 1/2 +1)

1/2 * 1 = 1/2

1
1s22s22p5

-47058.2

-47156.8

-47049.3

-47051.5

-47135.1

-47041.7

F-

single
(2 * 0 + 1)

1/2 * 0 = 0

0
1s22s22p6

-62565.8

-62681.1

-62565.1

-62561.7

-62656.9

-62558.5

Ne-

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s22s22p63s1

-80636.4

-80772.1

-80634.0

-80153.7

-80294.8

-80148.8

 

電子親和力 X(g) + e - → X - (g) + 能量

Exp. : https://lab409chem.ccu.edu.tw/var/file/80/1080/img/EA.pdf

Atom

CCSD(T)
6-31G*
(kcal/mol)

B3LYP
6-31G*
(kcal/mol)

MP2
6-31G*
(kcal/mol)

CCSD(T)
6-31++G(d.p)
(kcal/mol)

B3LYP
6-31++G(d.p)
(kcal/mol)

MP2
6-31++G(d.p)
(kcal/mol)

exp.
kcal/mol

H

42.0

24.1

43.5

-8.5

-20.5

-3.0

-17.4

He

862.7

829.9

860.3

862.8

829.9

860.6

5.0

Li

-5.3

-3.7

4.4

-12.9

-12.6

-4669.1

-14.3

Be

47.1

34.3

45.3

16.2

5.4

15.3

4.3

B

35.8

25.0

33.2

1.7

-9.6

1.2

-5.5

C

9.0

1.3

5.4

-21.1

-31.4

-22.7

-29.1

N

54.2

35.0

54.2

17.0

-3.2

20.1

1.7

O

16.4

5.0

14.0

-22.7

-37.4

-25.1

-33.7

F

-19.9

-24.2

-24.7

-71.1

-81.0

-78.5

-77.0

Ne

1063.3

1009.1

1067.9

171.8

157.6

172.0

6.9

Atom

CCSD(T)
6-311+G(2df,2p)
(kcal/mol)

B3LYP 
6-311+G(2df,2p)
(kcal/mol)

MP2
6-311+G(2df,2p)
(kcal/mol)

CCSD(T)
aug-cc-PVTZ
(kcal/mol)

B3LYP 
aug-cc-PVTZ
(kcal/mol)

MP2
aug-cc-PVTZ
(kcal/mol)

exp.
kcal/mol

H

7.1

-4.8

10.6

2.2

-4.9

6.7

-17.4

He

515.7

493.2

514.7

394.8

376.8

394.5

5.0

Li

-14.1

-12.9

-7.2

-13.7

-8.3

-3.4

-14.3

Be

12.4

5.1

12.8

20.9

13.7

20.7

4.3

B

-2.6

-9.3

-2.5

4.7

0.0

4.3

-5.5

C

-25.3

-31.3

-26.9

-21.0

-18.9

-17.9

-29.1

N

14.1

-3.2

17.2

21.3

18.5

33.9

1.7

O

-24.3

-37.1

-26.8

-4.6

-14.3

-6.8

-33.7

F

-70.9

-80.3

-78.6

-49.0

-54.8

-55.2

-77.0

Ne

166.9

151.8

166.7

671.1

630.0

672.0

6.9

Atom

絕對誤差
CCSD(T)
6-31G*
(kcal/mol)

絕對誤差
B3LYP
6-31G*
(kcal/mol)

絕對誤差
MP2
6-31G*
(kcal/mol)

絕對誤差
CCSD(T)
6-31++G(d.p)
(kcal/mol)

絕對誤差
B3LYP
6-31++G(d.p)
(kcal/mol)

絕對誤差
MP2
6-31++G(d.p)
(kcal/mol)

H

-59.4

-41.5

-60.9

-8.9

3.1

-14.4

He

-857.7

-824.9

-855.3

-857.8

-824.9

-855.6

Li

-9.0

-10.6

-18.7

-1.4

-1.7

4654.8

Be

-42.8

-30.0

-41.0

-11.9

-1.1

-11.0

B

-41.3

-30.5

-38.7

-7.2

4.1

-6.7

C

-38.1

-30.4

-34.5

-8.0

2.3

-6.4

N

-52.5

-33.3

-52.5

-15.3

4.9

-18.4

O

-50.1

-38.7

-47.7

-11.0

3.7

-8.6

F

-57.1

-52.8

-52.3

-5.9

4.0

1.5

Ne

-1056.4

-1002.2

-1061.0

-164.9

-150.7

-165.1

Atom

絕對誤差
CCSD(T)
6-311+G(2df,2p)
(kcal/mol)

絕對誤差
B3LYP 
6-311+G(2df,2p)
(kcal/mol)

絕對誤差
MP2
6-311+G(2df,2p)
(kcal/mol)

絕對誤差
CCSD(T)
aug-cc-PVTZ
(kcal/mol)

絕對誤差
B3LYP 
aug-cc-PVTZ
(kcal/mol)

絕對誤差
MP2
aug-cc-PVTZ
(kcal/mol)

H

-24.5

-12.6

-28.0

-19.6

-12.5

-24.1

He

-510.7

-488.2

-509.7

-389.8

-371.8

-389.5

Li

-0.2

-1.4

-7.1

-0.6

-6.0

-10.9

Be

-8.1

-0.8

-8.5

-16.6

-9.4

-16.4

B

-2.9

3.8

-3.0

-10.2

-5.5

-9.8

C

-3.8

2.2

-2.2

-8.1

-10.2

-11.2

N

-12.4

4.9

-15.5

-19.6

-16.8

-32.2

O

-9.4

3.4

-6.9

-29.1

-19.4

-26.9

F

-6.1

3.3

1.6

-28.0

-22.2

-21.8

Ne

-160.0

-144.9

-159.8

-664.2

-623.1

-665.1