ioChem-BD Browse - Matter Lab: Search

Search

previous
1
...
415
416
417
418
419
420
421
...
593
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jan-2025	/9f-pcpr3/9f-pcpr3-04-ts-c1-c2/9f-pcpr3-04-ts-c1-c2-orcasp 9f-pcpr3-04-ts-c1-c2-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1530.92317571; Eh
	26-Jan-2025	/3r-xphos/3r-xphos-12-ts-rxt-t1/3r-xphos-12-ts-rxt-t1-orcasp 3r-xphos-12-ts-rxt-t1-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2462.99558744; Eh
	26-Jan-2025	/9f-pcpr3/9f-pcpr3-00-lpdoh2/9f-pcpr3-00-lpdoh2-orcasp 9f-pcpr3-00-lpdoh2-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1941.27718067; Eh
	5-May-2025	/3e-pcy3/3e-pcy3-6cn19-t3/3e-pcy3-6cn19-t3-orcasp 3e_pcy3_6cn19_t3	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1800.00252522; Eh
	26-Jan-2025	/3i-pad3/3i-pad3-99-lig/3i-pad3-99-lig-orcasp 3i-pad3-99-lig-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1507.54893265; Eh
	26-Jan-2025	/3x-tbubrettphos/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-opt 3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-2231.03793155; Eh
	5-May-2025	/3t-tbujohnphos/3t-tbujohnphos-6cn12-ts-rxt-t1/3t-tbujohnphos-6cn12-ts-rxt-t1-opt 3t_tbujohnphos_6cn12_ts_rxt_t1	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2050.23592391; Eh
	26-Jan-2025	/9d-mejohnphos/9d-mejohnphos-41-p1-boh3/9d-mejohnphos-41-p1-boh3-opt 9d-mejohnphos-41-p1-boh3-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-2605.45733888; Eh
	5-May-2025	/3t-tbujohnphos/3t-tbujohnphos-6cn07-ts-c2-c3/3t-tbujohnphos-6cn07-ts-c2-c3-orcasp 3t_tbujohnphos_6cn07_ts_c2_c3	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2124.32925137; Eh
	5-May-2025	/3h-ptbu3/3h-ptbu3-6ome12-ts-rxt-t1/3h-ptbu3-6ome12-ts-rxt-t1-orcasp 3h_ptbu3_6ome12_ts_rxt_t1	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1766.27983072; Eh

Results 4171-4180 of 5927 (Search time: 0.002 seconds).