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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jun-2026	/1j/opt_freq_gs orca	Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp	-2943.83635791300776; Eh
	6-Apr-2026	/case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_1 pd-ch-idpptsh-minim-INTA	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.31956021; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-10-nebtsh-noew	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1682.64364697; Eh
	1-Jun-2026	/1h/dm_aniline_complex/opt_freq_gs orca	Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan	Orca; 6.1.0; RELEASE	Geometry optimization	DFT	def2-tzvp	-2851.89504042224735; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-14-nebtsh-noew-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1214.01825979; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-28-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1419.52355661; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-30-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1231.39608870; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-14-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1214.01409173; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-17-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-816.73184628; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-23-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1063.19066250; Eh

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