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Collection hits:

Collection Name
EthylAcetate_IonChemistry

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Nov-2024	/carbene-BCB IM3	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1341.48680180; Eh
	25-Nov-2024	/carbene-BCB TS7	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM062X	DEF2SVP	-1341.47218075; Eh
	25-Nov-2024	/carbene-BCB TS6	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM062X	DEF2SVP	-1341.42673737; Eh
	22-May-2026	1,2,3,4,5,6-hexaaza_C2v_SOS1-PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-611.17620814236830; Eh
	22-May-2026	1,2,3,4,5,6,8-heptaaza_Cs_SOS1-PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-627.16176369926552; Eh
	22-May-2026	1,2,3,4,5,6-hexaaza_C2v_PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-611.17620814236830; Eh
	22-May-2026	1,2,3,4,5,6,8-heptaaza_Cs_PBE-DH-INVEST	Maiz Pastor, Pablo	Orca; 6.1.0; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-627.16176369926552; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-21-nebtsh-noew	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1656.08870519; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-6-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-2597.37545083; Eh

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