ioChem-BD Browse - UdG: Search

Search

previous
1
...
4
5
6
7
8
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Nov-2020	/DPC/re-position CAS_DPC_re-position_TSprim_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-113.0414472; Eh
	2-Nov-2020	/DPC/re-position CAS_DPC_re-position_Pprim_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-101.0602341; Eh
	2-Nov-2020	/DPC/direct CAS_DPC_direct_P_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-81.2517094; Eh
	2-Nov-2020	/DPC/direct CAS_DPC_direct_ES	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-267.1498079; Eh
	29-Apr-2024	/CHD/parallel/RC/ferro FeIIIOH_CHD_OOCCF3_PARALLEL_RC_ferro	Wojdyła, Zuzanna	Gaussian; 16	Single point Structure	UB3LYP	DEF2SVP	-2869.0486795; Eh
	29-Apr-2024	/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_RC_ferro	Wojdyła, Zuzanna	Gaussian; 16	Single point Structure	UB3LYP	DEF2SVP	-2729.3959525; Eh
	29-Apr-2024	/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_RC_ferro	Wojdyła, Zuzanna	Gaussian; 16	Single point Structure	UB3LYP	DEF2SVP	-2769.8873802; Eh
	29-Apr-2024	/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_thiolate_PARALLEL_RC_ferro	Wojdyła, Zuzanna	Gaussian; 16	Single point Structure	UB3LYP	DEF2SVP	-2978.3260618; Eh
	29-Apr-2024	/CHD/parallel/RC/ferro FeIIIOH_CHD_NC_PARALLEL_RC_ferro	Wojdyła, Zuzanna	Gaussian; 16	Single point Structure	UB3LYP	DEF2SVP	-2435.974704; Eh
	29-Apr-2024	/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_ferro	Wojdyła, Zuzanna	Gaussian; 16	Single point Structure	UB3LYP	DEF2SVP	-3067.3843791; Eh

Results 61-70 of 73 (Search time: 0.0 seconds).