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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF8	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-630.6246008; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF8_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point	DFT	-	-629.11288776; -629.11290169; -629.11288290; -629.11290352; -629.11288763; -629.11290067; -629.11288890; -629.11289729; -629.11288887; -629.11289759; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF4_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-629.11297350; -629.11294430; -629.11296108; -629.11297253; -629.11295375; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF6_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-629.11315252; -629.11314305; -629.11314507; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF5_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-629.11389415; -629.11389591; -629.11389352; Eh; Eh; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/IRC D-TS-BCB-cyclooctyne-1.85-fo_tight_redo_irc	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	uwb97xd; irc	DEF2SVP	-467.468717426; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/IRC G-TS-cyclooctyne-fo-2.00_tight_redo_irc	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	uwb97xd; irc	DEF2SVP	-546.052673196; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/IRC E-TS-housan-cyclooctyne-fo_tight_redo_irc	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	uwb97xd; irc	DEF2SVP	-506.775669574; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/SP A-TS-cyclooctyne-fo_tight_redo_stableSP	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	uwb97xd	DEF2TZVPP	-391.7134821; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/IRC F-TS-cyclooctyne-fo_tight_redo_2_irc	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	uwb97xd; irc	DEF2SVP	-546.086201057; Eh

Results 401371-401380 of 402241 (Search time: 0.251 seconds).