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.
	28-Jan-2026	constrB14	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-746.00181599005555; Eh
	28-Jan-2026	constrB15	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-839.23437830678949; Eh
	28-Jan-2026	constrB16	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-691.96053320633052; Eh
	28-Jan-2026	constrA23	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-774.76234782769006; Eh
	28-Jan-2026	constrB13	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-654.79595876154815; Eh
	28-Jan-2026	constrB12	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-658.22673909869900; Eh
	23-Jun-2025	/EDA/IrH2PhAcIMesPPh3_eda IrH2PhAcIMesPPh3_Ir-frag_sp_nosolv	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2066.5025465; Eh
	23-Jun-2025	/EDA/IrH2PhPyIMesPPh3_eda IrH2PhPyIMesPPh3_Ir-frag_sp_nosolv	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2066.4999265; Eh
	23-Jun-2025	/EDA/IrH2PhAcIMesPPh3_eda IrH2PhAcIMesPPh3_PhAc-frag_sp_nosolv	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-385.007393; Eh
	23-Jun-2025	/EDA/IrH2PhAcIMesPPh3_eda IrH2PhAcIMesPPh3_sp_nosolv	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2451.5788449; Eh

Results 379601-379610 of 403438 (Search time: 0.214 seconds).