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王葳翔 第四周進度 The Electron Affinity of atoms ( atomic number 1~18 )

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2.The Electron Affinity of atoms ( atomic number 1~18 )


Basis set B3LYP

41

421

 

Basis set M062X

43

442

 

 

 

Basis set MP2

45

463

 

 

 

 

 

EA Unit:kcal/mol B3LYP M062X MP2 Exp
Atoms atomic number 6-31G** 6-311G** 6-31+G** 6-311+G** 6-31G** 6-311G** 6-31+G** 6-311+G** 6-31G** 6-311G** 6-31+G** 6-311+G**  
H 1 24.1 -4.8 -20.5 -20.0 60.6 0.1 -13.4 -13.3 39.4 10.6 -3.0 -3.6 -17.4
He 2 885.9 493.2 117.4 106.0 816.3 482.7 114.5 104.4 860.7 514.7 127.9 116.6 12.0
Li 3 -3.7 -9.8 -12.6 -12.9 -2.2 -8.8 -11.4 -12.6 4.4 -3.6 -5.7 -6.6 -14.2
Be 4 34.3 17.0 5.4 5.2 40.5 23.0 10.6 10.5 45.3 25.7 15.3 14.2 12.0
B 5 25.0 6.4 7.1 -9.3 28.8 9.2 -4.2 -5.1 33.2 13.3 1.2 -0.4 -6.4
C 6 1.3 -12.7 -31.4 -31.4 1.0 -13.5 -27.5 -28.8 5.4 -8.6 -22.7 -24.3 -29.1
N 7 35.0 27.5 -3.2 -3.1 39.9 32.8 5.8 5.8 -26.4 48.7 20.1 20.5 1.7
O 8 5.0 -3.6 -37.4 -37.1 5.3 -2.5 -30.1 -30.2 14.0 9.7 -25.1 -23.1 -33.7
F 9 -24.2 -42.4 -81.0 -80.4 -25.7 -42.5 -73.4 -73.2 -24.7 -37.1 -78.5 -74.7 -78.4
Ne 10 1009.1 813.3 157.6 151.8 1011.1 818.9 162.9 155.2 1067.9 865.9 172.1 168.8 27.7
Na 11 -10.3 -10.3 -13.7 -13.5 -9.3 -9.9 -13.0 -13.0 -1.4 12.6 -6.1 -6.1 -12.6
Mg 12 17.4 13.8 5.4 5.2 22.8 18.5 9.6 9.5 23.1 19.2 11.4 11.1 9.3
Al 13 -12.6 -5.4 -8.3 -8.9 2.0 -2.9 -5.6 -5.8 5.0 1.1 -1.4 -1.9 -10.2
Si 14 -21.8 -25.6 -30.7 -30.6 -20.9 -24.7 -28.5 -28.7 -17.6 -20.2 -24.6 -25.0 -31.9
P 15 -46.7 -20.0 -20.9 -21.0 -5.6 -18.1 -18.3 -18.6 -39.3 1.9 1.1 0.8 -17.2
S 16 -38.1 -50.2 -56.9 -50.6 -38.1 -48.7 -48.6 -48.6 -22.1 -33.0 -33.3 -33.3 -47.9
Cl 17 -72.8 -84.4 -85.6 -85.9 -74.1 -84.4 -84.6 -85.0 -62.5 -72.2 -73.5 -73.8 -83.4
Ar 18 331.8 274.0 60.7 68.0 330.5 271.6 61.0 69.7 354.7 305.8 70.9 79.5 23.2

 

 

Absolute error Unit:kcal/mol B3LYP M062X MP2 Exp MAE
Atoms (atomic number) 6-31G** 6-311G** 6-31+G** 6-311+G** 6-31G** 6-311G** 6-31+G** 6-311+G** 6-31G** 6-311G** 6-31+G** 6-311+G**    
H 1 41.5 12.6 3.1 2.6 78.0 17.5 4.0 4.1 56.8 28.0 14.4 13.8 -17.4 23.0
He 2 873.9 481.2 105.4 94.0 804.3 470.7 102.5 92.4 848.7 502.7 115.9 104.6 12.0 383.1
Li 3 10.6 4.5 1.6 1.4 12.0 5.4 2.8 1.7 18.6 10.7 8.5 7.7 -14.2 7.1
Be 4 22.3 5.0 6.6 6.7 28.6 11.1 1.3 1.4 33.3 13.8 3.3 2.3 12.0 11.3
B 5 31.3 12.8 13.5 3.0 35.2 15.6 2.2 1.3 39.6 19.7 7.6 6.0 -6.4 15.6
C 6 30.4 16.4 2.3 2.3 30.1 15.7 1.7 0.3 34.5 20.6 6.4 4.8 -29.1 13.8
N 7 33.4 25.8 4.9 4.7 38.3 31.1 4.1 4.2 28.1 47.0 18.4 18.9 1.7 21.6
O 8 38.7 30.1 3.7 3.4 39.0 31.2 3.6 3.5 47.7 43.4 8.6 10.6 -33.7 22.0
F 9 54.2 36.0 2.6 2.0 52.7 35.9 4.9 5.2 53.7 41.3 0.1 3.7 -78.4 24.4
Ne 10 981.4 785.6 129.9 124.1 983.4 791.1 135.1 127.5 1040.1 838.2 144.3 141.1 27.7 518.5
Na 11 2.4 2.4 1.1 0.8 3.3 2.8 0.4 0.4 11.3 25.2 6.5 6.6 -12.6 5.3
Mg 12 8.0 4.5 4.0 4.2 13.5 9.2 0.3 0.2 13.7 9.9 2.1 1.8 9.3 5.9
Al 13 2.5 4.8 1.9 1.3 12.2 7.3 4.5 4.3 15.2 11.3 8.8 8.3 -10.2 6.9
Si 14 10.1 6.3 1.3 1.3 11.1 7.2 3.4 3.2 14.4 11.7 7.3 6.9 -31.9 7.0
P 15 29.5 2.8 3.7 3.8 11.6 0.9 1.1 1.4 22.1 19.1 18.3 18.0 -17.2 11.0
S 16 9.8 2.3 9.0 2.7 9.8 0.8 0.7 0.7 25.8 14.9 14.6 14.6 -47.9 8.8
Cl 17 10.6 1.0 2.2 2.5 9.3 1.0 1.2 1.6 20.9 11.2 9.9 9.6 -83.4 6.7
Ar 18 308.6 250.8 37.5 44.8 307.3 248.4 37.8 46.6 331.5 282.7 47.8 56.3 23.2 166.7

 

 

Reference:inorganic chemistry gary l. miessler paul j. fischer donald a. tarr Edition, 5

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