Periodic Table of Parameters

This Periodic Table of the Elements serves as a guide to summarize which Force Fields (FF), Semiempirical Parameterizations (Semi), and ab initio Basis Sets (Basis) have been developed and are documented and available for modeling each element.

1A 2A 3B 4B 5B 6B 7B Group 8 1B 2B 3A 4A 5A 6A 7A 0
Alkali
Metals
Noble
Gases
H
1
FF
Semi
Basis
Alkaline
Earth
Metals
Main Group
He
2
FF
Basis
Li
3
FF
Semi
Basis

Be
4
FF
Semi
Basis

B
5
FF
Semi
Basis

C
6
FF
Semi
Basis

N
7
FF
Semi
Basis

O
8
FF
Semi
Basis

F
9
FF
Semi
Basis
Ne
10
FF
Basis

Na
11
FF
Semi
Basis

Mg
12
FF
Semi
Basis

Early Transition Metals
Late
Transition
Elements
Al
13
FF
Semi
Basis

Si
14
FF
Semi
Basis

P
15
FF
Semi
Basis

S
16
FF
Semi
Basis

Cl
17
FF
Semi
Basis

Ar
18
FF
Basis

K
19
FF
Semi
Basis

Ca
20
FF
Semi
Basis

Sc
21
FF
Semi
Basis

Ti
22
FF
Semi
Basis

V
23
FF
Semi
Basis

Cr
24
FF
Semi
Basis

Mn
25
FF
Semi
Basis

Fe
26
FF
Semi
Basis

Co
27
FF
Semi
Basis

Ni
28
FF
Semi
Basis

Cu
29
FF
Semi
Basis

Zn
30
FF
Semi
Basis

Ga
31
FF
Semi
Basis

Ge
32
FF
Semi
Basis

As
33
FF
Semi
Basis

Se
34
FF
Semi
Basis

Br
35
FF
Semi
Basis

Kr
36
FF
Basis

Rb
37
FF
Basis

Sr
38
FF
Basis

Y
39
FF
Semi
Basis

Zr
49
FF
Semi
Basis

Nb
41
FF
Semi
Basis

Mo
42
FF
Semi
Basis

Tc
43
FF
Semi
Basis

Ru
44
FF
Semi
Basis

Rh
45
FF
Semi
Basis

Pd
46
FF
Semi
Basis

Ag
47
FF
Semi
Basis

Cd
48
FF
Semi
Basis

In
49
FF
Semi
Basis

Sn
50
FF
Semi
Basis

Sb
51
FF
Semi
Basis

Te
52
FF
Semi
Basis

I
53
FF
Semi
Basis

Xe
54
FF
Basis

Cs
55
FF
Basis

Ba
56
FF
Basis

Hf
72
FF
Semi
Basis

Ta
73
FF
Semi
Basis

W
74
FF
Semi
Basis

Re
75
FF
Basis

Os
76
FF
Basis

Ir
77
FF
Basis

Pt
78
FF
Basis

Au
79
FF
Basis

Hg
80
FF
Semi
Basis

Tl
81
FF
Semi
Basis

Pb
82
FF
Semi
Basis

Bi
83
FF
Semi
Basis

Po
84
FF
Basis

At
85
FF
Basis

Rn
86
Basis
Fr
87
Basis
Ra
88
Basis
Rf
104
Ha
105
Sg
106
Ns
107
Hs
108
Mt
109
Noble Metals
Lanthanide
Series
La
57
FF
Basis

Ce
58
Basis
Pr
59
Basis
Nd
60
FF
Basis

Pm
61
Basis
Sm
62
Basis
Eu
63
FF
Basis

Gd
64
FF
Semi
Basis

Tb
65
FF
Basis

Dy
66
Basis
Ho
67
FF
Basis

Er
68
Basis
Tm
69
Basis
Yb
70
FF
Basis

Lu
71
FF
Basis

Actinide
Series
Ac
89
Basis
Th
90
Basis
Pa
91
Basis
U
92
Basis
Np
93
Basis
Pu
94
FF
Basis

Am
95
Cm
96
Bk
97
Cf
98
Es
99
Fm
100
Md
101
No
102
Lr
103

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3/13/02 Ernie Chamot / Chamot Labs / / echamot@chamotlabs.com