ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Orb.
5-Mar-2026	IIIs_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-5360.420049090; Eh
5-Mar-2026	IVs_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-5360.425422268; Eh
5-Mar-2026	IIi_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-5360.437360132; Eh
5-Mar-2026	IIs_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-4862.286827555; Eh
5-Mar-2026	nitromethane_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-244.4903318941; Eh
5-Mar-2026	I_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point TS	U-DFT	def2-mSVP	-4862.305063073; Eh
6-Mar-2026	aldol_neutral_initial_TS82_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263951082906; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS80_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.259820616870; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS84_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.262837332061; Eh	-	-
6-Mar-2026	aldol_neutral_initial_TS86_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.264679494588; Eh	-	-

Results 391211-391220 of 402241 (Search time: 0.257 seconds).