ioChem-BD Browse - Matter Lab: Search

Search

previous
1
...
378
379
380
381
382
383
384
...
593
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jan-2025	/9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4/9a-cbujohnphos-10-ts-c3-c4-orcasp 9a-cbujohnphos-10-ts-c3-c4-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1777.94225501; Eh
	26-Jan-2025	/base-reactants/base-reactants-oh2dioxane/base-reactants-oh2dioxane-orcasp base-reactants-oh2dioxane-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-689.28343900; Eh
	26-Jan-2025	/3r-xphos/3r-xphos-04-ts-c1-c2/3r-xphos-04-ts-c1-c2-orcasp 3r-xphos-04-ts-c1-c2-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2462.97902866; Eh
	5-May-2025	/3m-cyjohnphos/3m-cyjohnphos-6ome19-t3/3m-cyjohnphos-6ome19-t3-orcasp 3m_cyjohnphos_6ome19_t3	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2048.99679672; Eh
	26-Jan-2025	/3x-tbubrettphos/3x-tbubrettphos-22-c5/3x-tbubrettphos-22-c5-orcasp 3x-tbubrettphos-22-c5-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2613.33177443; Eh
	5-May-2025	/3e-pcy3/3e-pcy3-6cn13-t1/3e-pcy3-6cn13-t1-orcasp 3e_pcy3_6cn13_t1	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1975.65343822; Eh
	26-Jan-2025	/9b-cptjohnphos/9b-cptjohnphos-14-ts-t1-t2/9b-cptjohnphos-14-ts-t1-t2-opt 9b-cptjohnphos-14-ts-t1-t2-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2034.24691164; Eh
	26-Jan-2025	/3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-opt 3l-phdavephos-10-ts-c3-c4-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2063.49039862; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-08-c3-boh3/3j-iprjohnphos-08-c3-boh3-opt 3j-iprjohnphos-08-c3-boh3-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-1956.07362598; Eh
	26-Jan-2025	/3d-pcpt3/3d-pcpt3-23-ts-c5-c6/3d-pcpt3-23-ts-c5-c6-opt 3d-pcpt3-23-ts-c5-c6-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-1844.30091852; Eh

Results 3801-3810 of 5927 (Search time: 0.002 seconds).