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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-May-2025	/85 85_I	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP DEF2TZVPP	-737.1273071; Eh
	22-May-2025	/85 85_H	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP DEF2TZVPP	-439.846849; Eh
	22-May-2025	/85 85_NBO	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2TZVPP	-439.2424728; Eh
	19-Jan-2026	pt_h_6_redo_freq	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Frequencies	DFT	-	-88.49456485; eV
	19-Jan-2026	pt_h_7_redo_freq	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Frequencies	DFT	-	-91.58339477; eV
	19-Jan-2026	pt_h_7_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-91.82924376; eV
	19-Jan-2026	pt_o_2_dipole	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-77.60976757; eV
	19-Jan-2026	pt_h_7_redo	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-91.58335015; eV
	19-Jan-2026	pt_h_6_redo	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-88.49455960; eV
	19-Jan-2026	pt_h_7	Brennan-Pollak, Conor	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex	Geometry optimization	DFT	-	-91.85334982; eV

Results 381311-381320 of 402241 (Search time: 0.202 seconds).