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Collection hits:

Collection Name
rosalexin_energy_profile

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2026	au_oh_3_freq	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-52.10987395; eV
	19-Jan-2026	au_oh_2_freq	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Frequencies	DFT	-	-42.88907058; eV
	8-Apr-2026	/optimization_minima I5na_freq	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.77715155750570; Eh
	8-Apr-2026	/optimization_minima I2na_freq	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.77648357566738; Eh
	8-Apr-2026	/optimization_minima I4na_freq	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.77655325465958; Eh
	8-Apr-2026	/optimization_TS tsopt_I3_to_I4	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.77276457169626; Eh
	8-Apr-2026	/optimization_TS tsopt_I1_to_I2	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.73891493809413; Eh
	8-Apr-2026	/optimization_TS tsopt_I4na_I5	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-SVP; def2/J	-780.76864323146629; Eh
	8-Apr-2026	/optimization_minima I2_freq	Narayanan S J, Jishnu; Major, Dan T	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP; def2/J	-780.77636858334051; Eh

Results 395021-395030 of 397032 (Search time: 0.218 seconds).