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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-23-ts-c5-c6/3aa-adbrettphos-23-ts-c5-c6-opt 3aa-adbrettphos-23-ts-c5-c6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.85915571; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-opt 3aa-adbrettphos-20-ts-t3-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2827.81769903; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-22-c5/3aa-adbrettphos-22-c5-opt 3aa-adbrettphos-22-c5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.89824999; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-21-t4/3aa-adbrettphos-21-t4-opt 3aa-adbrettphos-21-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2827.83015791; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-19-t3/3aa-adbrettphos-19-t3-opt 3aa-adbrettphos-19-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2827.84770213; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-orcasp 3aa-adbrettphos-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2824.44129310; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-22-c5/3aa-adbrettphos-22-c5-orcasp 3aa-adbrettphos-22-c5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.40260738; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-21-t4/3aa-adbrettphos-21-t4-orcasp 3aa-adbrettphos-21-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2824.46623489; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-19-t3/3aa-adbrettphos-19-t3-orcasp 3aa-adbrettphos-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2824.48188837; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-17-ts-t2-t3/3aa-adbrettphos-17-ts-t2-t3-opt 3aa-adbrettphos-17-ts-t2-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.86731010; Eh
Results 5101-5110 of 5215 (Search time: 0.006 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