Conf2 TPSSh Def2-TZVPP + CHCl3 (lower?) optrot
收藏官方服务:
资源简介:
Gaussian Calculation
应用场景:
创建时间:
2016-12-23
相关数据集
Planar Tetracoordinated Silicon (ptSi): Room-Temperature Stable Compounds Containing Anti-van’t Hoff/Le Bel Silicon
While a variety of compounds containing planar tetracoordinated carbon (ptC), the so-called anti-van’t Hoff/Le Bel carbon, are known experimentally, stable systems containing planar tetracoordinated s
Figshare2020-12-21 更新70
Diagrammatic Simplification of Linearized Coupled Cluster Theory
Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic T̂22 terms tha
Figshare2025-06-26 更新30
Uquantchem: A versatile and easy to use quantum chemistry computational software
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new
NIAID Data Ecosystem80
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
This is the official QH9 datasets from paper 'QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules'. QH9 is a new Quantum Hamiltonian dataset providing precise Hamiltonian matrices for
Zenodo2024-03-28 更新60



