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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Sep-2025	2a_SP_thf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-600.6374594; Eh
	10-Sep-2025	8+_SP_thf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-921.868159; Eh
	10-Sep-2025	1a_SP_thf	Limburg, Bart; Duran, Jordi; Companyó, Xavier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	AUG-CC-PVTZ	-676.3866833; Eh
	23-Feb-2026	znII complex 2dmso opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-6387.30227287424168; Eh
	23-Feb-2026	znII complex 3dmso opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-6940.65033791738551; Eh
	23-Feb-2026	znII complex opt freq	Zlatar, Matija	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-tzvp(-f)	-8781.79577185651760; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation B-neoallocimene-SMD	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.42754074764753; Eh
	28-Feb-2026	C_12_P_1_12_F_1_P_1_12_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-249.07473891; Eh
	28-Feb-2026	C_11_P_1_11_F_P_1_11_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-805.41096088; Eh
	26-Feb-2026	RUFO-I1	Kirk, Alicia	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	DUMMY	-4483.59471753; Eh

Results 382331-382340 of 397899 (Search time: 0.247 seconds).