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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2026	/Substrate_scope CoTMP2_quinazoline-b	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1379.89139749; Eh
	9-Apr-2025	/selectivity_enhancement/ZIF-Ethynyl C-TS6	Le, Hiep	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only	Frequencies	DFT	-	-1885.24857650; eV
	9-Apr-2025	/selectivity_enhancement/ZIF-Ethynyl C-4	Le, Hiep	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only	Frequencies	DFT	-	-1882.08498669; eV
	9-Apr-2025	/selectivity_enhancement/ZIF-Ethynyl C-2	Le, Hiep	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only	Frequencies	DFT	-	-1879.72275007; eV
	29-Jun-2025	Allethrin_RR_CONF50_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43644848; Eh
	29-Jun-2025	Allethrin_RR_CONF52_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43513566; Eh
	29-Jun-2025	Allethrin_RR_CONF55_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43655572; Eh
	29-Jun-2025	Allethrin_RR_CONF59_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43513609; Eh
	29-Jun-2025	Allethrin_RR_CONF57_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43665246; Eh
	29-Jun-2025	Allethrin_RR_CONF58_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43508069; Eh

Results 382581-382590 of 397899 (Search time: 0.264 seconds).