Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties by Alexander S. Sharipov & Boris I. Loukhovitski & Ekaterina E. Loukhovitskaya

Author:Alexander S. Sharipov & Boris I. Loukhovitski & Ekaterina E. Loukhovitskaya
Language: eng
Format: epub
ISBN: 9783030846329
Publisher: Springer International Publishing

P

13.650

13.959

0.011

0.005

39.22

5.54

53.87

1.49

Be

23.602

23.963

0.073

0.270

148.10

4.23

249.1

C

10.498

11.311

0.120

2.367

230.18

193.48

B

11.728

10.543

0.032

0.488

61.10

5.76

14.32

7.88

AlO

8.838

8.727

0.078

3.008

166.56

6.22

25.54

13.12

AlH

11.759

11.538

0.283

2.924

181.11

39.42

533.07

The triple substitutions were additionally taken into account during MP4 calculations

Aug-cc-pVTZ basis set was used instead of the Sadlej pVTZ one

The geometry was reoptimized at the MP4(SDQ)/aug-cc-pVTZ computational level

Download

Copyright Disclaimer:
This site does not store any files on its server. We only index and link to content provided by other sites. Please contact the content providers to delete copyright contents if any and email us, we'll remove relevant links or contents immediately.