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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-11-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1164.59648525; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-10-nebtsh-ccnv-freq	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/double_ended_runs/NEB_TS_H_ccnv reaction-18-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1603.28567424; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-26-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-2545.74714549; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-29-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1436.61999959; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-7-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-789.88781654; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-28-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1419.51456630; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_3 pd-ch-ieip-minim_PS	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.32275108; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-19-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1209.41141476; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-5-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-2597.39130281; Eh

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