ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2026	/V_V_Monomer_TightPNO/TPSS 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)	-1361.35536465316545; Eh
	24-Feb-2026	/V_IV_Monomer/B3LYP 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)	-1361.55783608195952; Eh
	24-Feb-2026	/V_IV_Monomer/PBE0 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)	-1361.55863429024430; Eh
	24-Feb-2026	/V_IV_Monomer/PBE 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)	-1361.55405356771462; Eh
	24-Feb-2026	/V_V_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)	-1361.36346063455608; Eh
	24-Feb-2026	/Fe-POV POV_V_1_IV_4	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; CPCM(Acetonitrile)	-8275.34891815756055; Eh
	24-Feb-2026	/Nb-POV POV_V_1_IV_4	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Geometry optimization	DFT	def2-TZVP; CPCM(Acetonitrile)	-6683.84572534907693; Eh
	24-Feb-2026	/Ti-POV POV_V_5_IV_0	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Geometry optimization	DFT	def2-TZVP; CPCM(Acetonitrile)	-7514.94286549849767; Eh
	8-Jun-2026	/MECP P1_S	Funes, Ignacio; Sampedro, Diego; Sanosa, Nil	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	wB97xD	DEF2SVP	-1337.10621515; Eh
	8-Jun-2026	/MECP R1_T	Funes, Ignacio; Sampedro, Diego; Sanosa, Nil	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	wB97xD	DEF2SVP	-1337.05969583; Eh

Results 399991-400000 of 403353 (Search time: 0.243 seconds).