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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-22-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1063.19163352; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_1 pd-ch-ieip-run-1	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-737.29266320; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-20-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1654.90592834; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-26-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-2545.75616683; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-24-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-273.07168125; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-15-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-711.39330197; Eh
	6-Apr-2026	/main_benchmark/unassigned_rxns_analysis/NEB_TS_H_ccnv/reaction_10 reaction-10-nebtsh-ccnv-10-irc	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1682.64423902; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-18-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1603.28962128; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_2 pd-ch-ieip-run-2	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-737.31805136; Eh
	6-Apr-2026	/main_benchmark/unassigned_rxns_analysis/NEB_TS_H_4/reaction_10 reaction-10-nebtsh-4-irc	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1682.64423577; Eh

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