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.
	4-Feb-2026	CpSRh_alkene_MI_H2_i2_sC34H63_29ts_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2253.03210323320172; Eh
	4-Feb-2026	CpSRh_alkene_MI_H2_i2_sF62H64_93ts_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2253.01864346824368; Eh
	4-Feb-2026	CpSRh_alkene_MI_H2_i2_sC34H63_29ts_ircr	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2253.18792029271935; Eh
	4-Feb-2026	CpSRh_alkene_MI_H2_i2_sF62H64_93ts_ircr	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2253.17768671939666; Eh
	4-Feb-2026	CpSRh_alkene_MI_H2_i2_sF62H64_93ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2253.17962408478525; Eh
	4-Feb-2026	CpSRh_alkene_MI_H2_i2_sC34H63_29ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2253.18260708244725; Eh
	29-Jun-2025	Allethrin_RS_CONF141_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42648456; Eh
	4-Feb-2026	CpSRhHRArF_BF_exo-b-syn_sC0C1_2_102ts-m_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2252.97825070220415; Eh
	4-Feb-2026	CpSRhHRArF_BF_exo-b-syn_sH58C1_15ts_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2253.01101537152908; Eh
	4-Feb-2026	CpSRhH2R_sC0H64_19ts_vib_back_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2253.04387754410345; Eh

Results 382611-382620 of 397899 (Search time: 0.242 seconds).