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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/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-minim-PS	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.32261265; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-15-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-711.39426210; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/QCI_HEV/qci_run_2 pd-ch-minim-INTA	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.33290321; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_1 pd-ch-idpptsh-run-1	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-737.08115913; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-1-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1859.26391425; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-5-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-2597.39216433; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-18-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1603.28962087; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-11-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1164.59648530; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-8-nebtsh-noew	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1248.45285598; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-1-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1859.26749667; Eh

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