Data and geometries for "Theoretical Investigation of Transient Species following Photodissociation of Ironpentacarbonyl in Ethanol Solution"

Geometries and raw data for the paper "Theoretical Investigation of Transient Species following Photodissociation of Ironpentacarbonyl in Ethanol Solution" This work has received funding from the Swedish Research Council (grant agreement no. 2021-04521 and no. 2019-04796) and from Carl Tryggers Foundation (contract CTS18:285). The computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS) and the Swedish National Infrastructure for Computing (SNIC) at NSC and PDC partially funded by the Swedish Research Council through grant agreements no. 2022-06725 and no. 2018-05973. Example inputs for the quantum chemistry optimizations. QUANTUM-CHEMISTRY/PDOS/GAS contains an example input of a projected density of states (PDOS) calculation of the TPSSh/def2-TZVP + CPCM(ethanol) optimized structure of Fe(CO)5. QUANTUM-CHEMISTRY/PDOS/LIQUID contains an example input of a projected density of states (PDOS) calculation for the time t = 0 fs configuration in the AIMD simulation of Fe(CO)5 in ethanol. QUANTUM-CHEMISTRY/DLPNO-CCSD contains an example input of a DLPNO-CCSD(T) energy calculation of the TPSSh/def2-TZVP + CPCM(ethanol) optimized structure of Fe(CO)5. QUANTUM-CHEMISTRY/TPSSh-OPTIMIZATION contains an example optimization and transition state optimization of Fe(CO)5 and Fe(CO)4-OH AX to EQ at the TPSSh/def2-TZVP + CPCM(ethanol) level of theory. QUANTUM-CHEMISTRY/TPSSh-OPTIMIZATION/MINIMA contains all of the TPSSh/def2-TZVP + CPCM(ethanol) optimized minima summarized in Table 1 in the main paper. QUANTUM-CHEMISTRY/TPSSh-OPTIMIZATION/TS-STRUCTURES contains all of the TPSSh/def2-TZVP + CPCM(ethanol) optimized transition state structures summarized in Table 1 in the main paper. Example inputs and outputs for the AIMD simulations which are necessary to reproduce the figures. In AIMD the following names correspond to the following simulations: Fe(CO)5 in the singlet stateFeCO5EtOH100 Fe(CO)4 in the singlet state coordinated to an ethanol via the -OH groupFeCO4S1EtOH100 Fe(CO)4 in the triplet stateFeCO4T1EtOH100 Fe(CO)4 in the singlet state coordinated to an ethanol via the -HC group on the alpha carbonFeCO4EtOHS1EtOH99 Fe(CO)4 in the singlet state coordinated to an ethanol via the -HC group on the beta carbonFeCO4EtOHBS1EtOH99本数据集对应论文《乙醇溶液中五羰基铁光解离后瞬态物种的理论研究》的几何结构与原始数据。 本研究获得瑞典研究理事会（资助协议编号：2021-04521与2019-04796）以及卡尔·特里格斯基金会（合同编号CTS18:285）的资助。本研究的计算资源由瑞典国家学术超级计算基础设施（National Academic Infrastructure for Supercomputing in Sweden, NAISS）与瑞典国家计算基础设施（Swedish National Infrastructure for Computing, SNIC）在NSC与PDC节点提供，其部分经费来自瑞典研究理事会的资助协议编号2022-06725与2018-05973。 量子化学优化的示例输入文件如下： QUANTUM-CHEMISTRY/PDOS/GAS 目录包含五羰基铁[Fe(CO)5]经TPSSh/def2-TZVP + CPCM(乙醇)优化后的结构的投影态密度（projected density of states, PDOS）计算示例输入文件。 QUANTUM-CHEMISTRY/PDOS/LIQUID 目录包含乙醇溶液中五羰基铁的从头算分子动力学（ab initio molecular dynamics, AIMD）模拟在t=0飞秒时刻的构型的投影态密度计算示例输入文件。 QUANTUM-CHEMISTRY/DLPNO-CCSD 目录包含五羰基铁经TPSSh/def2-TZVP + CPCM(乙醇)优化后的结构的DLPNO-CCSD(T)能量计算示例输入文件。 QUANTUM-CHEMISTRY/TPSSh-OPTIMIZATION 目录包含五羰基铁与Fe(CO)4-OH AX至EQ构型在TPSSh/def2-TZVP + CPCM(乙醇)理论级别下的几何优化与过渡态优化示例。 QUANTUM-CHEMISTRY/TPSSh-OPTIMIZATION/MINIMA 目录包含主论文表1中汇总的所有经TPSSh/def2-TZVP + CPCM(乙醇)优化得到的极小值结构。 QUANTUM-CHEMISTRY/TPSSh-OPTIMIZATION/TS-STRUCTURES 目录包含主论文表1中汇总的所有经TPSSh/def2-TZVP + CPCM(乙醇)优化得到的过渡态结构。 用于复现论文图表的从头算分子动力学（ab initio molecular dynamics, AIMD）模拟的示例输入与输出文件如下，在AIMD模拟中各名称对应如下体系： 单重态五羰基铁：FeCO5EtOH100 通过-OH基团与乙醇配位的单重态四羰基铁：FeCO4S1EtOH100 三重态四羰基铁：FeCO4T1EtOH100 通过α碳上的-HC基团与乙醇配位的单重态四羰基铁：FeCO4EtOHS1EtOH99 通过β碳上的-HC基团与乙醇配位的单重态四羰基铁：FeCO4EtOHBS1EtOH99