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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	frequency54	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2081.02207744; eV
	2-Aug-2018	frequency53	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2090.79978290; eV
	22-Dec-2021	/MainMechanism/Hf TS1	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-24.35122462; Eh
	28-May-2022	/AuPd-CuPd-NiAl Cu3Pd(100)-p(3x3)-Cu-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-316.21539254; eV
	26-Aug-2024	geom220_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9588311; Eh
	3-Oct-2019	DMF_sp2_ts_pdph32_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3617.33189772; Eh
	3-Oct-2019	DMF_sp2_ts_pdph32_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3617.33109564; Eh
	3-Oct-2019	DMF_sp2_ts_pdph3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.17863695; Eh
	3-Oct-2019	DMF_sp2_ts_pdph3_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.17863694; Eh
	28-Mar-2019	/Low_coverage/Configurational_space (111)_configuration_B	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-306.99592534; eV

Results 24311-24320 of 104471 (Search time: 0.015 seconds).