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I |
II |
Transition Metals
|
III |
IV |
V |
VI |
VII |
VIII | ||||||||||
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H |
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He | |||||||||||||||
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Li |
Be |
B |
C |
N |
O |
F |
Ne | |||||||||||
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Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar | |||||||||||
|
K |
Ca |
Sc |
Ti |
V |
Cr |
Mn |
Fe |
Co |
Ni |
Cu |
Zn |
Ga |
Ge |
As |
Se |
Br |
Kr | |
|
Rb |
Sr |
Y |
Zr |
Nb |
Mo |
Tc |
Ru |
Rh |
Pd |
Ag |
Cd |
In |
Sn |
Sb |
Te |
I |
Xe | |
|
Cs |
Ba |
La |
Lu |
Hf |
Ta |
W |
Re |
Os |
Ir |
Pt |
Au |
Hg |
Tl |
Pb |
Bi |
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| La*¹ | Ce* | Pr* | Nd* | Pm* | Sm* | Eu* | Gd* | Tb* | Dy* | Ho* | Er* | Tm* | Yb* | Lu*¹ |
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1: La and Lu are available with the standard PM6 method *: Available as 3+ sparkles, if keyword SPARKLE is used. Hyperlink is to individual example data sets. §: Hyperlink to a ZIP file containing example data sets for all the Lanthanides |
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In addition to the elements, other symbols used in geometry definition are:
|
XX |
A dummy atom for assisting with geometry specification |
|
Tv |
A translation vector for use with polymers, layer systems, and solids |
| +3 | A "sparkle" with a charge of +3 |
|
++ |
A "sparkle" with a charge of +2 |
|
+ |
A "sparkle" with a charge of +1 |
| Fr | A "sparkle" with a charge of +1/2 |
| At | A "sparkle" with a charge of -1/2 |
|
- |
A "sparkle" with a charge of -1 |
|
- - |
A "sparkle" with a charge of -2 |
| -3 | A "sparkle" with a charge of -3 |
Elements +, ++, -, and -- are the "Sparkles"; Tv is the translation vector for polymer calculations. The half-integer entities Fr and At are intended for use in simulating crystal fields for transition metal complex work, and should only be used in even numbers.
Element 99, X, or XX, is known as a dummy atom and is used in the definition of the geometry; it is deleted automatically from any Cartesian coordinate geometry files. Dummy atoms are pure mathematic points, and are useful in defining geometries; for example, in ammonia the definition of C3v symmetry is facilitated by using one dummy atom and symmetry relating the three hydrogens to it.