A computational study of dimers formed by aniline and one or two CH3X molecules, X being CN, Cl or F, was carried out to elucidate the main characteristics of the.

This work evaluated the reliability of the one-dimensional potential energy surface for calculating the spectroscopic properties (rovibrational constants and.

PDF (CH3)2O-C6F6 LP towards eclipsed dimer MP2/aug-cc-pVDZ R=3.0. – (CH3)2O-C6F6 LP towards eclipsed dimer MP2/aug-cc-pVDZ. R=3.0 Angstroms. Interaction Energy=-4.20 kcal/mol. C 0.00000000 1.38980100 -0.80747000

#P blyp/aug-cc-pvtz IOp(3/76=0360006500,3/78=0640006400) extraoverlay. add MP2 correlation energy multiplied by 0.36 to "SCF" energy; optionally add D2.

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BEGDB – The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties.

Augmented correlation consistent basis sets of double aug-cc-pVDZ, triple. MP2. MP3. MP4. CCSD. CCSDT. N2 re aug-cc-pVDZ. 1.078. 1.132. 1.107. 1.130.

Basis Sets – Georgia Institute of Technology – Polarized double-zeta basis sets (e.g., cc-pVDZ, double zeta basis sets. For MP2. polarized triple or quadruple zeta basis sets (or even cc-pV5Z if possible.

Oct 5, 2011. CCSD(T)+aug-cc-pvtz is used for the model region, MP2+aug-cc-pvtz for the intermediate region, and MP2+aug-cc-pvdz for everything.

Read "Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D,T) level of theory for evaluating the BSSE in ion-π complexes, Chemical Physics Letters.