The molecular structures of three guanine tautomers are examined using ab initio method at the MP2/6-31G\*\*//HF/6-3 IG level. The study predicts amino-oxo Gua N( 7)H tautomer (1) to be the global minimum. The second amino-ox0 Gua N( )H (2) and amino-hydroxy Gus\* N(9)H (3) tautomers have relative e
Correlation effects in the ab initio thermochemistry of benzene
β Scribed by Raymond L. Disch; Jerome M. Schulman
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 193 KB
- Volume
- 152
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Many-body perturbation theory with non-orthogonal basis states has been used to determine contributions to &and field correlation effects in the system Mn 2+-F-(with Mn-F distance the same as in MnF,). A new phenomenological parameterization is proposed.
Scvcral cuamplrs UC presented IO show that esllmarcd thud-order MgUcr-Plcwt (hlP3) relative cncrgics obtained horn schcmcs which assume addwwty of corrclz~t~on and poluization function &ccts arc kcly lo pro&k lhc most rcbblc energy compznsons III cxcs whrrc full MP3 c&xdations wtlh polvizstlon bssls
Several low-lying structures and electronic states of the BN2 molecule have been studied using complete active space SCF, multireference averaged coupled-pair functional ( ACPF) , and coupled-cluster (CCSD (T ) ) methods. BNN (\*II) and BN2 (\*A, ) are very close together in energy: at the ACPF leve
Complexes of benzene with ammonium cations (Me,H(4\_ n)N + for n = 0-4) were studied using ab i nitio calculations with electron correlation included. The most stable structures and binding energies of the complexes are reported. The calculated binding energies are in good agreement with experiment.
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI ), and coupled cluster (CCSD( T) ) methods. Both molecules are very stable. Our best computed total atomization energies 10