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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/IDPP_TS_H/idpptsh_run_2 pd-ch-idpptsh-irc-2	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-737.31947949; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-18-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1603.28962127; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-15-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-711.39162650; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-12-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-989.45178639; Eh
	24-Feb-2026	/V_IV_Monomer_TightPNO/TPSSh def2tzvp	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)	-1361.55688274139311; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/M06 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)	-1361.36224370640548; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/M06 def2tzvp	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)	-1361.36220251402074; Eh
	24-Feb-2026	/V_IV_Monomer/TPPSh 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)	-1361.55716468754508; Eh
	24-Feb-2026	/V_IV_Monomer/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)	-1361.55392272994686; Eh
	24-Feb-2026	/V_IV_Monomer/PBE0 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)	-1361.55634226884376; Eh

Results 399941-399950 of 403353 (Search time: 0.202 seconds).