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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-52-cs-ref/3m-cyjohnphos-52-cs-ref-opt 3m-cyjohnphos-52-cs-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1858.93442974; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-51-tl-ref/3m-cyjohnphos-51-tl-ref-orcasp 3m-cyjohnphos-51-tl-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2821.38430089; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-50-cl-ref/3m-cyjohnphos-50-cl-ref-orcasp 3m-cyjohnphos-50-cl-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2821.38165389; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-53-ts-ref/3m-cyjohnphos-53-ts-ref-orcasp 3m-cyjohnphos-53-ts-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1856.90439627; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-52-cs-ref/3m-cyjohnphos-52-cs-ref-orcasp 3m-cyjohnphos-52-cs-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1856.89404288; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-54-cw-ref/3m-cyjohnphos-54-cw-ref-orcasp 3m-cyjohnphos-54-cw-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1626.35220086; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-47-oacu-ref/3m-cyjohnphos-47-oacu-ref-opt 3m-cyjohnphos-47-oacu-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3713.38071224; 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
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-50-cl-ref/3m-cyjohnphos-50-cl-ref-opt 3m-cyjohnphos-50-cl-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2824.41632042; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-49-t-ref/3m-cyjohnphos-49-t-ref-opt 3m-cyjohnphos-49-t-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1551.83967751; Eh
Results 4221-4230 of 5215 (Search time: 0.004 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