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
MolekülMethode
I22c-ZORA(MP)-HF
I22c-ZORA(MP)-BP86
I22c-ZORA(MP)-B3LYP
TlH2c-ZORA(MP)-HF
TlH2c-ZORA(MP)-BP86
TlH2c-ZORA(MP)-B3LYP
PbH2c-ZORA(MP)-HF
PbH2c-ZORA(MP)-BP86
PbH2c-ZORA(MP)-B3LYP
PbO2c-ZORA(MP)-HF
PbO2c-ZORA(MP)-BP86
PbO2c-ZORA(MP)-B3LYP
PbS2c-ZORA(MP)-HF
PbS2c-ZORA(MP)-BP86
PbS2c-ZORA(MP)-B3LYP
Pb22c-ZORA(MP)-HF
Pb22c-ZORA(MP)-BP86
Pb22c-ZORA(MP)-B3LYP

Zu Tabelle 2

MolekülMethode
TlH2c-ZORA(MP)-HF
TlH2c-ZORA(MP)-BP86
TlH2c-ZORA(MP)-B3LYP
TlH1c-ZORA(MP)-HF
TlH1c-ZORA(MP)-BP86
TlH1c-ZORA(MP)-B3LYP
PbH2c-ZORA(MP)-HF
PbH2c-ZORA(MP)-BP86
PbH2c-ZORA(MP)-B3LYP
PbH1c-ZORA(MP)-HF
PbH1c-ZORA(MP)-BP86
PbH1c-ZORA(MP)-B3LYP
BiH2c-ZORA(MP)-HF
BiH2c-ZORA(MP)-BP86
BiH2c-ZORA(MP)-B3LYP
BiH1c-ZORA(MP)-HF
BiH1c-ZORA(MP)-BP86
BiH1c-ZORA(MP)-B3LYP
PoH2c-ZORA(MP)-HF
PoH2c-ZORA(MP)-BP86
PoH2c-ZORA(MP)-B3LYP
PoH1c-ZORA(MP)-HF
PoH1c-ZORA(MP)-BP86
PoH1c-ZORA(MP)-B3LYP
AtH2c-ZORA(MP)-HF
AtH2c-ZORA(MP)-BP86
AtH2c-ZORA(MP)-B3LYP
AtH1c-ZORA(MP)-HF
AtH1c-ZORA(MP)-BP86
AtH1c-ZORA(MP)-B3LYP

Zu Tabelle 3

MolekülMethode
(113)H2c-ZORA(MP)-HF
(113)H2c-ZORA(MP)-BP86
(113)H2c-ZORA(MP)-B3LYP
(113)H1c-ZORA(MP)-HF
(113)H1c-ZORA(MP)-BP86
(113)H1c-ZORA(MP)-B3LYP
(114)H2c-ZORA(MP)-BP86
(114)H2c-ZORA(MP)-B3LYP
(114)H1c-ZORA(MP)-BP86
(114)H1c-ZORA(MP)-B3LYP
(115)H2c-ZORA(MP)-HF
(115)H2c-ZORA(MP)-BP86
(115)H2c-ZORA(MP)-B3LYP
(115)H1c-ZORA(MP)-HF
(115)H1c-ZORA(MP)-BP86
(115)H1c-ZORA(MP)-B3LYP
(116)H2c-ZORA(MP)-HF
(116)H2c-ZORA(MP)-BP86
(116)H2c-ZORA(MP)-B3LYP
(116)H1c-ZORA(MP)-HF
(116)H1c-ZORA(MP)-BP86
(116)H1c-ZORA(MP)-B3LYP
(117)H2c-ZORA(MP)-HF
(117)H2c-ZORA(MP)-BP86
(117)H2c-ZORA(MP)-B3LYP
(117)H1c-ZORA(MP)-HF
(117)H1c-ZORA(MP)-BP86
(117)H1c-ZORA(MP)-B3LYP

Zu Tabelle 4

MolekülMethode
TlI2c-ZORA(MP)-HF
TlI2c-ZORA(MP)-BP86
TlI2c-ZORA(MP)-B3LYP
TlI1c-ZORA(MP)-HF
TlI1c-ZORA(MP)-BP86
TlI1c-ZORA(MP)-B3LYP
TlAt2c-ZORA(MP)-HF
TlAt2c-ZORA(MP)-BP86
TlAt2c-ZORA(MP)-B3LYP
TlAt1c-ZORA(MP)-HF
TlAt1c-ZORA(MP)-BP86
TlAt1c-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
PbO2c-ZORA(MP)-HF
PbO2c-ZORA(MP)-BP86
PbO2c-ZORA(MP)-B3LYP
PbO1c-ZORA(MP)-HF
PbO1c-ZORA(MP)-BP86
PbO1c-ZORA(MP)-B3LYP
PbS2c-ZORA(MP)-HF
PbS2c-ZORA(MP)-BP86
PbS2c-ZORA(MP)-B3LYP
PbS1c-ZORA(MP)-HF
PbS1c-ZORA(MP)-BP86
PbS1c-ZORA(MP)-B3LYP

Zu Tabelle 5

MolekülMethode
TlC5H52c-ZORA(MP)-HF
TlC5H52c-ZORA(MP)-BP86
TlC5H52c-ZORA(MP)-B3LYP
TlC5H51c-ZORA(MP)-HF
TlC5H51c-ZORA(MP)-BP86
TlC5H51c-ZORA(MP)-B3LYP

Zu Tabelle 6

MolekülMethode
PbH42c-ZORA(MP)-HF
PbH42c-ZORA(MP)-BP86
PbH42c-ZORA(MP)-B3LYP
PbH41c-ZORA(MP)-HF
PbH41c-ZORA(MP)-BP86
PbH41c-ZORA(MP)-B3LYP

Zu Tabelle 7

MolekülMethode
BiHFI2c-ZORA(MP)-HF
BiHFI2c-ZORA(MP)-BP86
BiHFI2c-ZORA(MP)-B3LYP
BiHFI (Cs)2c-ZORA(MP)-HF
BiHFI (Cs)2c-ZORA(MP)-BP86
BiHFI (Cs)2c-ZORA(MP)-B3LYP

Zu Tabelle 8

MolekülMethode
BiHFI1c-ZORA(MP)-HF
BiHFI1c-ZORA(MP)-BP86
BiHFI1c-ZORA(MP)-B3LYP
BiHFI (Cs)1c-ZORA(MP)-HF
BiHFI (Cs)1c-ZORA(MP)-BP86
BiHFI (Cs)1c-ZORA(MP)-B3LYP

Zu Tabelle 9

MolekülMethode
(116)H22c-ZORA(MP)-HF
(116)H22c-ZORA(MP)-BP86
(116)H22c-ZORA(MP)-B3LYP
(116)H21c-ZORA(MP)-HF
(116)H21c-ZORA(MP)-BP86
(116)H21c-ZORA(MP)-B3LYP
(116)F22c-ZORA(MP)-HF
(116)F22c-ZORA(MP)-BP86
(116)F22c-ZORA(MP)-B3LYP
(116)F21c-ZORA(MP)-HF
(116)F21c-ZORA(MP)-BP86
(116)F21c-ZORA(MP)-B3LYP
(116)Cl22c-ZORA(MP)-HF
(116)Cl22c-ZORA(MP)-BP86
(116)Cl22c-ZORA(MP)-B3LYP
(116)Cl21c-ZORA(MP)-HF
(116)Cl21c-ZORA(MP)-BP86
(116)Cl21c-ZORA(MP)-B3LYP
(116)Br22c-ZORA(MP)-HF
(116)Br22c-ZORA(MP)-BP86
(116)Br22c-ZORA(MP)-B3LYP
(116)Br21c-ZORA(MP)-HF
(116)Br21c-ZORA(MP)-BP86
(116)Br21c-ZORA(MP)-B3LYP
(116)I22c-ZORA(MP)-HF
(116)I22c-ZORA(MP)-BP86
(116)I22c-ZORA(MP)-B3LYP
(116)I21c-ZORA(MP)-HF
(116)I21c-ZORA(MP)-BP86
(116)I21c-ZORA(MP)-B3LYP
(116)At22c-ZORA(MP)-HF
(116)At22c-ZORA(MP)-BP86
(116)At22c-ZORA(MP)-B3LYP
(116)At21c-ZORA(MP)-HF
(116)At21c-ZORA(MP)-BP86
(116)At21c-ZORA(MP)-B3LYP
(116)(117)22c-ZORA(MP)-HF
(116)(117)22c-ZORA(MP)-BP86
(116)(117)22c-ZORA(MP)-B3LYP
(116)(117)21c-ZORA(MP)-HF
(116)(117)21c-ZORA(MP)-BP86
(116)(117)21c-ZORA(MP)-B3LYP