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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/PBE 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)	-1361.35423117048640; Eh
	24-Feb-2026	/V_V_Monomer/TPSS 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)	-1361.35760487028506; Eh
	24-Feb-2026	/Nb-POV POV_Nb_IV_1_IV_5	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; CPCM(Acetonitrile)	-6684.10620588994152; Eh
	24-Feb-2026	/V_IV_Monomer_TightPNO/B3LYP 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)	-1361.55784950268298; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/M06 def2tzvpd	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)	-1361.36213023919913; Eh
	24-Feb-2026	/V_IV_Monomer/TPSS 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)	-1361.55475951385142; Eh
	24-Feb-2026	/V_IV_Monomer/TPPSh 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)	-1361.55706381762275; Eh
	24-Feb-2026	/V_V_Monomer/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)	-1361.36054400723151; Eh
	24-Feb-2026	/V_V_Monomer/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)	-1361.36338744434624; Eh
	24-Feb-2026	/V_V_Monomer/PBE0 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)	-1361.36348429264581; Eh

Results 397381-397390 of 397867 (Search time: 0.227 seconds).