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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-31-xb/3x-tbubrettphos-31-xb-orcasp 3x-tbubrettphos-31-xb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2285.15455646; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-27-ts-t2-xa/3x-tbubrettphos-27-ts-t2-xa-opt 3x-tbubrettphos-27-ts-t2-xa-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2539.89476669; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-29-ts-xa-t3/3x-tbubrettphos-29-ts-xa-t3-opt 3x-tbubrettphos-29-ts-xa-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2364.14685661; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-30-ts-t2-xb/3x-tbubrettphos-30-ts-t2-xb-opt 3x-tbubrettphos-30-ts-t2-xb-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2539.89890347; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-28-xa/3x-tbubrettphos-28-xa-opt 3x-tbubrettphos-28-xa-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2287.85197234; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-30-ts-t2-xb/3x-tbubrettphos-30-ts-t2-xb-orcasp 3x-tbubrettphos-30-ts-t2-xb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2537.05432104; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-27-ts-t2-xa/3x-tbubrettphos-27-ts-t2-xa-orcasp 3x-tbubrettphos-27-ts-t2-xa-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2537.05503539; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-29-ts-xa-t3/3x-tbubrettphos-29-ts-xa-t3-orcasp 3x-tbubrettphos-29-ts-xa-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2361.39286135; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-26-t6/3x-tbubrettphos-26-t6-orcasp 3x-tbubrettphos-26-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2613.32686142; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-28-xa/3x-tbubrettphos-28-xa-orcasp 3x-tbubrettphos-28-xa-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2285.14532136; Eh
Results 3461-3470 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
