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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jan-2026	SP_constrB15	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-839.26052764317046; Eh
28-Jan-2026	SP_constrB16	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-691.98695809551498; Eh
28-Jan-2026	SP_constrB17	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-770.65125255370117; Eh
28-Jan-2026	SP_constrA4	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-878.65436109477309; Eh
28-Jan-2026	SP_constrB2	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1001.04890491393803; Eh
28-Jan-2026	SP_constrA5	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-616.70518038771741; Eh
28-Jan-2026	SP_constrB18	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-675.54873467377467; Eh
2-Sep-2025	/106 106_2COOMe_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1367.9122558; Eh
2-Sep-2025	/142 142_tBuI_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1774.6260564; Eh
2-Sep-2025	/142 142_PhI_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1848.4058664; Eh

Results 379591-379600 of 403438 (Search time: 0.198 seconds).