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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3e-pcy3/3e-pcy3-55-tw-ref/3e-pcy3-55-tw-ref-opt 3e-pcy3-55-tw-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1401.14169749; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome08-c3-boh3/3t-tbujohnphos-6ome08-c3-boh3-orcasp 3t_tbujohnphos_6ome08_c3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2146.55771593; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-10-ts-c3-c4/3t-tbujohnphos-10-ts-c3-c4-orcasp 3t-tbujohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1780.33494526; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-17-ts-t2-t3/3l-phdavephos-17-ts-t2-t3-orcasp 3l-phdavephos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2313.08618571; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-24-t5/3z-adjohnphos-24-t5-orcasp 3z-adjohnphos-24-t5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.36020635; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-99-lig/9b-cptjohnphos-99-lig-orcasp 9b-cptjohnphos-99-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1192.91548610; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-83-ts-t2-t3-6mps/3x-tbubrettphos-83-ts-t2-t3-6mps-opt 3x-tbubrettphos-83-ts-t2-t3-6mps-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2692.49164320; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-08-c3-boh3/3y-me4tbuxphos-08-c3-boh3-opt 3y-me4tbuxphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2544.52937152; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-17-ts-t2-t3/3z-adjohnphos-17-ts-t2-t3-opt 3z-adjohnphos-17-ts-t2-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2498.14596922; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-46-ub-ref/3m-cyjohnphos-46-ub-ref-opt 3m-cyjohnphos-46-ub-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3103.77814269; Eh
Results 4791-4800 of 5927 (Search time: 0.003 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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