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Collection hits:

Collection Name
CAVITANDS_INWARDLY_DIRECTED_ACID

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_6700	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.07483743; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/6_H2O 6_5300	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.65211137; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/6_H2O 6_7600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.69259819; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_7500	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.53800179; eV
	25-Apr-2024	/Ag/111/Cs_3_H2O/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-261.11527678; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_6/H_ fcc	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-97.36993688; eV
	8-Aug-2025	Axial_ISOMER	Ballester, Pablo	-	Geometry optimization	DFT	def2-SVP	-3862.849983754; Eh
	8-Aug-2025	Equatorial_ISOMER	Ballester, Pablo	-	Geometry optimization	DFT	def2-SVP	-3862.836290331; Eh
	8-Aug-2025	Complex_DABCO	Ballester, Pablo	-	Geometry optimization	DFT	def2-SVP	-5151.430752756; Eh

Results 92311-92320 of 92323 (Search time: 0.051 seconds).