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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2026	/KOtBu_CH_abs_pathway Me_radical_opt	Murphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, Krystian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311++G(D,P)	-39.8213144374; Eh
	18-Feb-2026	/KOtBu_CH_abs_pathway Me_radical_sp	Murphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, Krystian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UM062X	GENECP	-39.8299219; Eh
	18-Feb-2026	44_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1727.77272125804166; Eh
	18-Feb-2026	43_FREQ_B3LYP_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1652.32462964550268; Eh
	18-Feb-2026	33_FREQ_O3LYP_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1575.68395348275749; Eh
	18-Feb-2026	43_FREQ_TPSSh_D4_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1652.98570125251376; Eh
	18-Feb-2026	31_FREQ_B3LYP_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1503.11178545072835; Eh
	18-Feb-2026	21_FREQ_O3LYP_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1197.24228359138010; Eh
	18-Feb-2026	44_FREQ_B97_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1727.74711704044057; Eh
	18-Feb-2026	43_FREQ_TPSS_DEF2-TZVP_DMSO	Ahmed, Yusef	Orca; 6.1.0; RELEASE	Single point Minimum	DFT	DEF2-TZVP; CPCM(DMSO); def2/j	-1653.09837304595158; Eh

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