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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-Mar-2021	syn_11_ap_8_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
8-Mar-2021	syn_11_ap_21_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
8-Mar-2021	syn_11_exo_sc_11_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
8-Mar-2021	syn_11_ap_7_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
8-Mar-2021	syn_11_ap_conf_1_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
8-Mar-2021	syn_11_exo_sc_12_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
8-Mar-2021	syn_11_ap_conf_5_-54	Merrill, Amy	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
9-Mar-2021	iminium_ion_syn_11_conf_1	Merrill, Amy	Gaussian; 16; AS64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
21-Dec-2021	myclobutanil_CONF63_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1261.3453092; Eh
21-Dec-2021	myclobutanil_CONF6_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1261.3486583; Eh

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