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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/DHS_TS_H/dhs_run_2 pd-ch-dhs-minim-INTB	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-737.33597843; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-13-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1213.99507088; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-15-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-711.39426169; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-14-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1214.01632216; Eh
	24-Feb-2026	/V_IV_Monomer_TightPNO/PBE0 def2qzvppd	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.55867300091813; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/B3LYP def2qzvp	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.36054400719286; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/B3LYP def2svp	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.36161793424935; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/PBE def2tzvppd	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.35396883555404; Eh
	24-Feb-2026	/V_IV_Monomer/PBE0 def2qzvpp	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.55866731095693; Eh
	24-Feb-2026	/V_V_Monomer/TPSSh def2qzvp	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.35970779296463; Eh

Results 397731-397740 of 397850 (Search time: 0.265 seconds).