Current entries

Name Institution Method
Leonardo Baptista University of Rio de Janeiro Mapping of potential energy surface using DFT methods with long range corrections, determining the minimum structures and saddle points that connect each minimum structure. The energy of each species will be corrected by coupled cluster methods.
David Benoit University of Hull Localised CCSD(T) for De, anharmonic corrections (VCI) for ZPE and oscillator strength for OH bands.
Liliana Mammino University of Venda DFT optimisation.
Madji Hochlaf Université Paris-Est PBE0-D3 optimisations, BSSE corrected CCSD(T)-F12 energies.
Inga Ulusoy Michigan State University DFT + CI for electronic structure, anharmonic vibrational frequencies using vibrational CI.
Giovanni Bistoni MPI for Chemical Energy Conversion Sampling, geometry optimizations and harmonic frequencies at DFT level of theory, using different functionals. Single point energy calculations using DLPNO-CCSD(T) level of theory with TightPNO settings.
Fabian Bohle University of Bonn SCS-MP2 optimization and harmonic frequencies, singlepoint-energies from nonrel. W2-F12 without ZPVE.
Georg Jansen University Duisburg-Essen DFT+D structure optimization and frequency determination followed by DFT-SAPT calculations of interaction energies.
Wim Klopper Karlsruhe Institute of Technology SCS-CC2/def2-TZVP optimization, explicitly correlated coupled cluster single point energies, SCS-CC2/def2-TZVP harmonic frequencies.
Wim Klopper Karlsruhe Institute of Technology CCSD(T)/aug-cc-pVDZ optimization, explicitly correlated coupled cluster single point energies, SCS-CC2/def2-TZVP harmonic frequencies.
Wassja Kopp RWTH Aachen University Geometry optimization using B2PLYPD3/6-311++g(d,p). Single-point energies using domain-based local pair of natural orbitals (DLPNO) approximated CCSD(T); the basis set is extrapolated separately for HF and correlation from def2-tzvpp and def2-qzvpp bases, with zero-point energy at the RRHO level.
Wassja Kopp RWTH Aachen University Geometry optimization using B2PLYPD3/6-311++g(d,p). Single-point energies using domain-based local pair of natural orbitals (DLPNO) approximated CCSD(T); the basis set is extrapolated separately for HF and correlation from def2-tzvpp and def2-qzvpp bases. Zero-point energy from one-dimensional hindered rotations for intermolecular dihedral angles using the TAMkin python package.