ioChem-BD Browse - Matter Lab: Search

Search

previous
1
...
340
341
342
343
344
345
346
...
593
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jan-2025	/3x-tbubrettphos/3x-tbubrettphos-79-t5ob-2h2o/3x-tbubrettphos-79-t5ob-2h2o-opt 3x-tbubrettphos-79-t5ob-2h2o-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-2307.37841689; Eh
	26-Jan-2025	/3g-ptbu2cy/3g-ptbu2cy-10-ts-c3-c4/3g-ptbu2cy-10-ts-c3-c4-opt 3g-ptbu2cy-10-ts-c3-c4-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-1555.39505470; Eh
	26-Jan-2025	/unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-opt unlig-pdoh2-29-int7t-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-1225.31221427; Eh
	26-Jan-2025	/3aa-adbrettphos/3aa-adbrettphos-04-ts-c1-c2/3aa-adbrettphos-04-ts-c1-c2-orcasp 3aa-adbrettphos-04-ts-c1-c2-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-3000.09317014; Eh
	26-Jan-2025	/3s-brettphos/3s-brettphos-14-ts-t1-t2/3s-brettphos-14-ts-t1-t2-orcasp 3s-brettphos-14-ts-t1-t2-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2691.43029015; Eh
	26-Jan-2025	/3o-davephos/3o-davephos-20-ts-t3-t4/3o-davephos-20-ts-t3-t4-orcasp 3o-davephos-20-ts-t3-t4-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2068.25589501; Eh
	26-Jan-2025	/3g-ptbu2cy/3g-ptbu2cy-19-t3/3g-ptbu2cy-19-t3-orcasp 3g-ptbu2cy-19-t3-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1553.61558362; Eh
	26-Jan-2025	/3u-tbumephos/3u-tbumephos-99-lig/3u-tbumephos-99-lig-orcasp 3u-tbumephos-99-lig-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1156.09120844; Eh
	5-May-2025	/3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-opt 3t_tbujohnphos_6omee02_ts_ecrxt_ec1	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2306.65457412; Eh
	5-May-2025	/3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-opt 3t_tbujohnphos_6cne16_et2	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-2284.45449999; Eh

Results 3421-3430 of 5927 (Search time: 0.003 seconds).