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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-40-ts-t2-p1/3j-iprjohnphos-40-ts-t2-p1-opt 3j-iprjohnphos-40-ts-t2-p1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2919.22482872; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-16-t2-h2o/3y-me4tbuxphos-16-t2-h2o-opt 3y-me4tbuxphos-16-t2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2544.51263936; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-opt 3l-phdavephos-16-t2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2315.58144680; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-43-t3-lig/9b-cptjohnphos-43-t3-lig-opt 9b-cptjohnphos-43-t3-lig-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3052.58029855; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-opt 3e-pcy3-44-ts-t3-p1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2755.48994547; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-68-ts-t4ob-t4-4mps/3y-me4tbuxphos-68-ts-t4ob-t4-4mps-orcasp 3y-me4tbuxphos-68-ts-t4ob-t4-4mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2541.52363433; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-38-ts-yb-c1/3s-brettphos-38-ts-yb-c1-orcasp 3s-brettphos-38-ts-yb-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2767.67996421; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-03-c1/3k-phjohnphos-03-c1-orcasp 3k-phjohnphos-03-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2103.28355164; Eh
26-Jan-2025
/3p-sphos/3p-sphos-21-t4/3p-sphos-21-t4-orcasp 3p-sphos-21-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2163.21908336; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome12-ts-rxt-t1/3t-tbujohnphos-6ome12-ts-rxt-t1-opt 3t_tbujohnphos_6ome12_ts_rxt_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2072.47125417; Eh
Results 2811-2820 of 5927 (Search time: 0.004 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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