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 state
FeCO5EtOH100

Fe(CO)4 in the singlet state coordinated to an ethanol via the -OH group
FeCO4S1EtOH100

Fe(CO)4 in the triplet state
FeCO4T1EtOH100

Fe(CO)4 in the singlet state coordinated to an ethanol via the -HC group on the alpha carbon
FeCO4EtOHS1EtOH99

Fe(CO)4 in the singlet state coordinated to an ethanol via the -HC group on the beta carbon
FeCO4EtOHBS1EtOH99