| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | hydrogen cyanide |
|---|---|
| CAS | hydrocyanic acid |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 19955013 | Hase Y: Theoretical study of the molecular force field and vibration analysis of the hydrogen cyanide addition compound with tribromide. Spectrochim Acta A Mol Biomol Spectrosc. 2010 Jan;75(1):461-5. Epub 2009 Nov 13. An extensive HF, MP2, B3LYP and CCSD study of the molecular structure, force field and normal vibrations has been carried out for the hydrogen cyanide compound with tribromide. |
6(0,0,1,1) | Details |
| 19694482 | He X, Fusti-Molnar L, Merz KM Jr: Accurate benchmark calculations on the gas-phase basicities of small molecules. J Phys Chem A. 2009 Sep 17;113(37):10096-103. The optimized geometries and thermochemical analyses were obtained from MP2/aug-cc-pVTZ calculations. |
4(0,0,0,4) | Details |
| 16330245 | Tavares AM, da Silva WL, Lopes KC, Ventura E, Araujo RC, do Monte SA, da Silva JB, Ramos MN: A theoretical study of complexes of the XH-pi type between propyne and HF, HCL or HCN. Spectrochim Acta A Mol Biomol Spectrosc. 2006 May 15;64(2):412-7. Epub 2005 Dec 5. The calculations have been performed at Hartree-Fock, MP2 and B3LYP levels. |
2(0,0,0,2) | Details |
| 11770257 | Aylward N, Bofinger N: The reactions of methanimine and cyanogen with in prebiotic molecular evolution on earth. Orig Life Evol Biosph. 2001 Dec;31(6):481-500. A primeval atmosphere is proposed containing simple molecules such as cyanogen and hydrogen cyanide, which have been detected in space. The reactions have been shown to be kinetically feasible from the overall enthalpy changes in the ZKE approximation at the MP2/6-31G* level. |
1(0,0,0,1) | Details |
| 19089469 | Ren FD, Cao DL, Wang WL, Ren J, Hou SQ, Chen SS: A theoretical study on unusual intermolecular T-shaped X-H..pi interactions between the singlet state HB=BH and HF, HCl, HCN or H2C2.. J Mol Model. 2009 May;15(5):515-23. Epub 2008 Dec 17. The unusual T-shaped X-H...pi bonds are found between the B=B double bond of the singlet state HB=BH and the acid of HF, HCl, HCN and H2C2 using MP2 and B3LYP methods at 6-311++G (2df,2p) and aug-cc-pVTZ levels. |
1(0,0,0,1) | Details |
| 16834002 | Provasi PF, Aucar GA, Sanchez M, Alkorta I, Elguero J, Sauer SP: Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes. J Phys Chem A. 2005 Jul 28;109(29):6555-64. The geometries of the complexes were optimized at the MP2 level by using the cc-pVTZ basis sets. |
1(0,0,0,1) | Details |
| 16159304 | Milburn RK, Hopkinson AC, Bohme DK: Extraordinary cluster formation and intramolecular ligand-ligand interactions in cyanoacetylene [corrected] mediated by Mg+*: implications for the atmospheric chemistry of titan and for circumstellar chemistry. J Am Chem Soc. 2005 Sep 21;127(37):13070-8. Experimental results are reported that track the kinetics of gas-phase reactions initiated by Mg+*, (c-C5H5) Mg+ and (c-C5H5) 2Mg+* in hydrogen cyanide and cyanoacetylene. Molecular orbital calculations with density functional theory (DFT) at the B3LYP level, Hartree-Fock (HF) and second-order Mphiller-Plesset (MP2) levels, all performed with a 6-31+G (d) basis set, have been used to calculate structures and energies for the observed Mg (HC3N) 1-4 (+)* cations. |
1(0,0,0,1) | Details |
| 19830767 | Li Q, Hu T, An X, Li W, Cheng J, Gong B, Sun J: Theoretical study of the interplay between lithium bond and bond in complexes involved with HLi and HCN. Chemphyschem. 2009 Dec 21;10(18):3310-5. The optimized structure, vibrational frequencies, and binding energy are calculated at the MP2 level with 6-311++G (2d,2p) basis set. |
1(0,0,0,1) | Details |
| 16853336 | Sanchez M, Provasi PF, Aucar GA, Alkorta I, Elguero J: Theoretical study of HCN and HNC neutral and charged clusters. J Phys Chem B. 2005 Sep 29;109(38):18189-94. A theoretical study of linear and cyclic clusters of (HCN) n and (HNC) n (up to n = 10) has been carried out by means of DFT and MP2 ab initio methods. |
1(0,0,0,1) | Details |
| 17418623 | Hase Y: Theoretical study of the molecular structure and normal coordinate analysis of hydrogen cyanide addition compound with trifluoride, HCN-BF (3). Spectrochim Acta A Mol Biomol Spectrosc. 2007 Nov;68(3):734-8. Epub 2007 Jan 8. An extensive HF, MP2, B3LYP and CCSD study of the molecular structure and normal vibrations have been performed for the HCN-BF (3) molecule. |
1(0,0,0,1) | Details |