| # B3PW91/6-311+G(df,pd) prop scf=tight N-methylacetamide HF/aug-cc-pVTZ opt 0 1 C N,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,1,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,5,B9,3,A8,2,D7,0 H,5,B10,3,A9,2,D8,0 H,5,B11,3,A10,2,D9,0 Variables: B1=1.4454115 B2=1.3468605 B3=1.19726557 B4=1.51154259 B5=1.08131428 B6=1.08131428 B7=1.08060074 B8=0.98776206 B9=1.0817011 B10=1.08148558 B11=1.08148558 A1=121.78794538 A2=122.17198906 A3=116.37823958 A4=111.00411293 A5=111.00411293 A6=108.61461889 A7=119.09315085 A8=113.47723648 A9=108.39398911 A10=108.39398911 D1=0. D2=180. D3=-60.17726416 D4=60.17726416 D5=180. D6=180. D7=0. D8=121.60126191 D9=-121.60126191 |
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| # B3PW91/6-311+G(df,pd) prop scf=tight N-methylacetamide HF/6-311++G(3df,3pd) opt 0 1 C N,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,1,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,5,B9,3,A8,2,D7,0 H,5,B10,3,A9,2,D8,0 H,5,B11,3,A10,2,D9,0 Variables: B1=1.44489502 B2=1.34669306 B3=1.19561007 B4=1.51151497 B5=1.08104113 B6=1.08104113 B7=1.08034453 B8=0.98803888 B9=1.08148938 B10=1.08119067 B11=1.08119067 A1=121.72234038 A2=122.17529224 A3=116.39358294 A4=111.00510948 A5=111.00510948 A6=108.63733923 A7=119.12145477 A8=113.50309796 A9=108.3735148 A10=108.3735148 D1=0. D2=180. D3=-60.17744818 D4=60.17744818 D5=180. D6=180. D7=0. D8=121.60521349 D9=-121.60521349 |
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| NMA_zm.html | |||
| Last modified: 23 Dec 2005 | |||