Page - 66 - in Entwicklung und Anwendung explizit korrelierter Wellenfunktionsmodelle

6.Bewertung Tab.6.1:NumerischoptimierteGeometrienmitAnsatz3ohneCABS-Singles.DerBuchstabe (A,B) steht fu¨r die Standardna¨herung,die Indizierung ∗ fu¨r die Annahme des EBC. InteratomareAbsta¨ndeR sind in pmangegeben,die Winkel in Grad. Basis Moleku¨l Parameter A A∗ B B∗ cc-pVDZ-F12 CH2 (1A1) RC-H +0.03 +0.01 110.35 -0.02 H-C-H +0.01 0.00 102.02 0.00 CO RC-O -0.01 +0.02 113.80 +0.01 H2O RO-H +0.01 +0.02 96.10 +0.01 H-O-H -0.02 -0.02 104.18 0.00 HF RF-H 0.00 +0.01 92.14 0.00 NH3 RN-H +0.03 +0.04 101.22 0.00 H-N-H -0.08 -0.13 106.47 -0.04 OH RO-H +0.01 +0.01 96.91 0.00 cc-pVTZ-F12 CH2 (1A1) RC-H -0.01 -0.01 110.26 0.00 H-C-H +0.02 +0.02 102.22 0.00 CO RC-O -0.01 -0.02 113.42 -0.01 H2O RO-H 0.00 0.00 95.90 0.00 H-O-H +0.01 0.00 104.35 -0.01 HF RF-H -0.01 0.00 91.95 0.00 NH3 RN-H 0.00 -0.01 101.00 0.00 H-N-H 0.00 -0.01 106.97 -0.01 OH RO-H -0.01 -0.01 96.72 -0.01 cc-pVQZ-F12 CH2 (1A1) RC-H 0.00 -0.01 110.22 0.00 H-C-H +0.01 0.00 102.28 0.00 CO RC-O -0.01 -0.02 113.39 -0.01 H2O RO-H 0.00 0.00 95.85 0.00 H-O-H 0.00 0.00 104.39 -0.01 HF RF-H 0.00 0.00 91.86 0.00 NH3 RN-H -0.01 0.00 100.97 0.00 H-N-H +0.01 +0.01 106.99 0.00 OH RO-H 0.00 -0.01 96.67 0.00 66