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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Sep-2021	T2_TS_PT	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevA.03	Single point TS	RwB97XD; TD-FC	DEF2TZVP	-937.081924664; Eh
	20-Sep-2021	S1_TS_PT	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevA.03	Single point TS	RwB97XD; TD-FC	DEF2TZVP	-937.085460250; Eh
	2-Oct-2021	/lin/ox3 d_lin_c_47_3_111-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3613446; Eh
	23-Sep-2021	dhi_dimers	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1027.1509686; Eh
	2-Oct-2021	/lin/ox2 s_lin_t_34_2_110-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6276516; Eh
	2-Oct-2021	/lin/ox2 s_lin_t_34_2_011-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6271847; Eh
	2-Oct-2021	/lin/ox2 s_lin_c_24_2_011-101	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6384556; Eh
	2-Oct-2021	/lin/ox2 d_lin_t_37_2_111-001	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.6396772; Eh
	2-Oct-2021	/lin/ox3 d_lin_c_34_3_111-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3820894; Eh
	2-Oct-2021	/lin/ox2 s_lin_c_44_2_011-011	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1024.64627; Eh

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