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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3b-potol3/3b-potol3-01-rxt/3b-potol3-01-rxt-orcasp 3b-potol3-01-rxt-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1990.50571885; Eh
26-Jan-2025
/3b-potol3/3b-potol3-03-c1/3b-potol3-03-c1-orcasp 3b-potol3-03-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1990.48417605; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-36-ts-rxt-yb/3aa-adbrettphos-36-ts-rxt-yb-opt 3aa-adbrettphos-36-ts-rxt-yb-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.86358132; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-38-ts-yb-c1/3aa-adbrettphos-38-ts-yb-c1-opt 3aa-adbrettphos-38-ts-yb-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.84903204; Eh
26-Jan-2025
/3b-potol3/3b-potol3-00-lpdoh2/3b-potol3-00-lpdoh2-opt 3b-potol3-00-lpdoh2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2863.55715867; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-37-yb/3aa-adbrettphos-37-yb-opt 3aa-adbrettphos-37-yb-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.89562140; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-opt 3aa-adbrettphos-99-lig-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2163.33687920; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-38-ts-yb-c1/3aa-adbrettphos-38-ts-yb-c1-orcasp 3aa-adbrettphos-38-ts-yb-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-TZVPP/C
-3076.35549037; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-36-ts-rxt-yb/3aa-adbrettphos-36-ts-rxt-yb-orcasp 3aa-adbrettphos-36-ts-rxt-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.36884911; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-37-yb/3aa-adbrettphos-37-yb-orcasp 3aa-adbrettphos-37-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.39903016; Eh
Results 5081-5090 of 5215 (Search time: 0.007 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF