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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/double_ended_runs/NEB_TS_H_uniform_spring reaction-20-nebtsh-noew	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-1654.92225767; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-9-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1799.08465070; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-13-nebtsh-noew	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1213.99136382; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-minim-INTB	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.33932324; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-17-nebtsh-noew	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-816.73048149; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-22-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1063.19163098; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-3-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1269.92132898; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-10-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1682.63937843; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_3 pd-ch-idpptsh-minim-INTB	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.33936896; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-3-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1269.92132933; Eh

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