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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2026	/V_V_Monomer/TPSSh 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)	-1361.36131965088452; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/B3LYP def2qzvpd	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)	-1361.36053955644729; Eh
	24-Feb-2026	/V_IV_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)	-1361.55392273330381; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/PBE0 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)	-1361.36338744433942; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/TPSSh def2qzvpd	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)	-1361.35971327526386; Eh
	24-Feb-2026	/V_IV_Monomer/PBE 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)	-1361.55403614515808; Eh
	24-Feb-2026	/V_IV_Monomer/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)	-1361.55674155579209; Eh
	24-Feb-2026	/V_V_Monomer/M06 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)	-1361.36261008198699; Eh
	24-Feb-2026	/Zr-POV POV_V_0_IV_5	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; CPCM(Acetonitrile)	-6714.00173783014088; Eh
	24-Feb-2026	/Ti-POV POV_V_0_IV_5	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Geometry optimization	DFT	def2-TZVP; CPCM(Acetonitrile)	-7516.12379017860803; Eh

Results 397401-397410 of 397867 (Search time: 0.233 seconds).