Geometrien zur Dissertation von Norbert Langermann

Alle Geometrien im XYZ-Format als ZIP-Datei (digitale Signatur)
Alle Geometrien als PDF-Datei (digitale Signatur)

In den XYZ-Dateien werden für die superschweren Elemente (113) bis (117) folgende Symbole verwendet:

(113):	Et
(114):	El
(115):	Eb
(116):	Eo
(117):	Ea

Zu Tabelle 1

Geometrien der aus der Geometrieoptimierung mit analytischem Gradienten erhaltenen Strukturen

Molekül	Methode
I₂	2c-ZORA(MP)-HF
I₂	2c-ZORA(MP)-BP86
I₂	2c-ZORA(MP)-B3LYP
TlH	2c-ZORA(MP)-HF
TlH	2c-ZORA(MP)-BP86
TlH	2c-ZORA(MP)-B3LYP
PbH	2c-ZORA(MP)-HF
PbH	2c-ZORA(MP)-BP86
PbH	2c-ZORA(MP)-B3LYP
PbO	2c-ZORA(MP)-HF
PbO	2c-ZORA(MP)-BP86
PbO	2c-ZORA(MP)-B3LYP
PbS	2c-ZORA(MP)-HF
PbS	2c-ZORA(MP)-BP86
PbS	2c-ZORA(MP)-B3LYP
Pb₂	2c-ZORA(MP)-HF
Pb₂	2c-ZORA(MP)-BP86
Pb₂	2c-ZORA(MP)-B3LYP

Zu Tabelle 2

Molekül	Methode
TlH	2c-ZORA(MP)-HF
TlH	2c-ZORA(MP)-BP86
TlH	2c-ZORA(MP)-B3LYP
TlH	1c-ZORA(MP)-HF
TlH	1c-ZORA(MP)-BP86
TlH	1c-ZORA(MP)-B3LYP
PbH	2c-ZORA(MP)-HF
PbH	2c-ZORA(MP)-BP86
PbH	2c-ZORA(MP)-B3LYP
PbH	1c-ZORA(MP)-HF
PbH	1c-ZORA(MP)-BP86
PbH	1c-ZORA(MP)-B3LYP
BiH	2c-ZORA(MP)-HF
BiH	2c-ZORA(MP)-BP86
BiH	2c-ZORA(MP)-B3LYP
BiH	1c-ZORA(MP)-HF
BiH	1c-ZORA(MP)-BP86
BiH	1c-ZORA(MP)-B3LYP
PoH	2c-ZORA(MP)-HF
PoH	2c-ZORA(MP)-BP86
PoH	2c-ZORA(MP)-B3LYP
PoH	1c-ZORA(MP)-HF
PoH	1c-ZORA(MP)-BP86
PoH	1c-ZORA(MP)-B3LYP
AtH	2c-ZORA(MP)-HF
AtH	2c-ZORA(MP)-BP86
AtH	2c-ZORA(MP)-B3LYP
AtH	1c-ZORA(MP)-HF
AtH	1c-ZORA(MP)-BP86
AtH	1c-ZORA(MP)-B3LYP

Zu Tabelle 3

Molekül	Methode
(113)H	2c-ZORA(MP)-HF
(113)H	2c-ZORA(MP)-BP86
(113)H	2c-ZORA(MP)-B3LYP
(113)H	1c-ZORA(MP)-HF
(113)H	1c-ZORA(MP)-BP86
(113)H	1c-ZORA(MP)-B3LYP
(114)H	2c-ZORA(MP)-BP86
(114)H	2c-ZORA(MP)-B3LYP
(114)H	1c-ZORA(MP)-BP86
(114)H	1c-ZORA(MP)-B3LYP
(115)H	2c-ZORA(MP)-HF
(115)H	2c-ZORA(MP)-BP86
(115)H	2c-ZORA(MP)-B3LYP
(115)H	1c-ZORA(MP)-HF
(115)H	1c-ZORA(MP)-BP86
(115)H	1c-ZORA(MP)-B3LYP
(116)H	2c-ZORA(MP)-HF
(116)H	2c-ZORA(MP)-BP86
(116)H	2c-ZORA(MP)-B3LYP
(116)H	1c-ZORA(MP)-HF
(116)H	1c-ZORA(MP)-BP86
(116)H	1c-ZORA(MP)-B3LYP
(117)H	2c-ZORA(MP)-HF
(117)H	2c-ZORA(MP)-BP86
(117)H	2c-ZORA(MP)-B3LYP
(117)H	1c-ZORA(MP)-HF
(117)H	1c-ZORA(MP)-BP86
(117)H	1c-ZORA(MP)-B3LYP

Zu Tabelle 4

Molekül	Methode
TlI	2c-ZORA(MP)-HF
TlI	2c-ZORA(MP)-BP86
TlI	2c-ZORA(MP)-B3LYP
TlI	1c-ZORA(MP)-HF
TlI	1c-ZORA(MP)-BP86
TlI	1c-ZORA(MP)-B3LYP
TlAt	2c-ZORA(MP)-HF
TlAt	2c-ZORA(MP)-BP86
TlAt	2c-ZORA(MP)-B3LYP
TlAt	1c-ZORA(MP)-HF
TlAt	1c-ZORA(MP)-BP86
TlAt	1c-ZORA(MP)-B3LYP
(113)(117)	2c-ZORA(MP)-HF
(113)(117)	2c-ZORA(MP)-BP86
(113)(117)	2c-ZORA(MP)-B3LYP
(113)(117)	1c-ZORA(MP)-HF
(113)(117)	1c-ZORA(MP)-BP86
(113)(117)	1c-ZORA(MP)-B3LYP
PbO	2c-ZORA(MP)-HF
PbO	2c-ZORA(MP)-BP86
PbO	2c-ZORA(MP)-B3LYP
PbO	1c-ZORA(MP)-HF
PbO	1c-ZORA(MP)-BP86
PbO	1c-ZORA(MP)-B3LYP
PbS	2c-ZORA(MP)-HF
PbS	2c-ZORA(MP)-BP86
PbS	2c-ZORA(MP)-B3LYP
PbS	1c-ZORA(MP)-HF
PbS	1c-ZORA(MP)-BP86
PbS	1c-ZORA(MP)-B3LYP

Zu Tabelle 5

Molekül	Methode
TlC₅H₅	2c-ZORA(MP)-HF
TlC₅H₅	2c-ZORA(MP)-BP86
TlC₅H₅	2c-ZORA(MP)-B3LYP
TlC₅H₅	1c-ZORA(MP)-HF
TlC₅H₅	1c-ZORA(MP)-BP86
TlC₅H₅	1c-ZORA(MP)-B3LYP

Zu Tabelle 6

Molekül	Methode
PbH₄	2c-ZORA(MP)-HF
PbH₄	2c-ZORA(MP)-BP86
PbH₄	2c-ZORA(MP)-B3LYP
PbH₄	1c-ZORA(MP)-HF
PbH₄	1c-ZORA(MP)-BP86
PbH₄	1c-ZORA(MP)-B3LYP

Zu Tabelle 7

Molekül	Methode
BiHFI	2c-ZORA(MP)-HF
BiHFI	2c-ZORA(MP)-BP86
BiHFI	2c-ZORA(MP)-B3LYP
BiHFI (C_s)	2c-ZORA(MP)-HF
BiHFI (C_s)	2c-ZORA(MP)-BP86
BiHFI (C_s)	2c-ZORA(MP)-B3LYP

Zu Tabelle 8

Molekül	Methode
BiHFI	1c-ZORA(MP)-HF
BiHFI	1c-ZORA(MP)-BP86
BiHFI	1c-ZORA(MP)-B3LYP
BiHFI (C_s)	1c-ZORA(MP)-HF
BiHFI (C_s)	1c-ZORA(MP)-BP86
BiHFI (C_s)	1c-ZORA(MP)-B3LYP

Zu Tabelle 9

Molekül	Methode
(116)H₂	2c-ZORA(MP)-HF
(116)H₂	2c-ZORA(MP)-BP86
(116)H₂	2c-ZORA(MP)-B3LYP
(116)H₂	1c-ZORA(MP)-HF
(116)H₂	1c-ZORA(MP)-BP86
(116)H₂	1c-ZORA(MP)-B3LYP
(116)F₂	2c-ZORA(MP)-HF
(116)F₂	2c-ZORA(MP)-BP86
(116)F₂	2c-ZORA(MP)-B3LYP
(116)F₂	1c-ZORA(MP)-HF
(116)F₂	1c-ZORA(MP)-BP86
(116)F₂	1c-ZORA(MP)-B3LYP
(116)Cl₂	2c-ZORA(MP)-HF
(116)Cl₂	2c-ZORA(MP)-BP86
(116)Cl₂	2c-ZORA(MP)-B3LYP
(116)Cl₂	1c-ZORA(MP)-HF
(116)Cl₂	1c-ZORA(MP)-BP86
(116)Cl₂	1c-ZORA(MP)-B3LYP
(116)Br₂	2c-ZORA(MP)-HF
(116)Br₂	2c-ZORA(MP)-BP86
(116)Br₂	2c-ZORA(MP)-B3LYP
(116)Br₂	1c-ZORA(MP)-HF
(116)Br₂	1c-ZORA(MP)-BP86
(116)Br₂	1c-ZORA(MP)-B3LYP
(116)I₂	2c-ZORA(MP)-HF
(116)I₂	2c-ZORA(MP)-BP86
(116)I₂	2c-ZORA(MP)-B3LYP
(116)I₂	1c-ZORA(MP)-HF
(116)I₂	1c-ZORA(MP)-BP86
(116)I₂	1c-ZORA(MP)-B3LYP
(116)At₂	2c-ZORA(MP)-HF
(116)At₂	2c-ZORA(MP)-BP86
(116)At₂	2c-ZORA(MP)-B3LYP
(116)At₂	1c-ZORA(MP)-HF
(116)At₂	1c-ZORA(MP)-BP86
(116)At₂	1c-ZORA(MP)-B3LYP
(116)(117)₂	2c-ZORA(MP)-HF
(116)(117)₂	2c-ZORA(MP)-BP86
(116)(117)₂	2c-ZORA(MP)-B3LYP
(116)(117)₂	1c-ZORA(MP)-HF
(116)(117)₂	1c-ZORA(MP)-BP86
(116)(117)₂	1c-ZORA(MP)-B3LYP