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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Apr-2026	/case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_3 pd-ch-ieip-run-3	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-737.31106386; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-4-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-2431.27819122; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_3 pd-ch-idpptsh-irc-3	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-737.31384927; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_3 pd-ch-ieip-irc-3	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-737.31386193; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-run-1	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-737.30663120; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-26-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-2545.76241014; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-11-nebtsh-noew	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1164.59563413; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-24-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-273.07168087; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/QCI_HEV/qci_run_1 pd-ch-qci-minim-INTA	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.31953673; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/QCI_HEV/qci_run_2 pd-ch-qci-2-reoptTS	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-737.31944834; Eh

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