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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-38-ts-yb-c1/3m-cyjohnphos-38-ts-yb-c1-orcasp 3m-cyjohnphos-38-ts-yb-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2186.65192298; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-39-t2-lig/3m-cyjohnphos-39-t2-lig-orcasp 3m-cyjohnphos-39-t2-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3381.70120711; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-37-yb/3m-cyjohnphos-37-yb-orcasp 3m-cyjohnphos-37-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2186.67833137; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-36-ts-rxt-yb/3m-cyjohnphos-36-ts-rxt-yb-opt 3m-cyjohnphos-36-ts-rxt-yb-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2189.03487307; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-33-ts-rxt-ya/3m-cyjohnphos-33-ts-rxt-ya-opt 3m-cyjohnphos-33-ts-rxt-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2112.72905554; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-35-ts-ya-c1/3m-cyjohnphos-35-ts-ya-c1-opt 3m-cyjohnphos-35-ts-ya-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2112.72544456; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-34-ya/3m-cyjohnphos-34-ya-opt 3m-cyjohnphos-34-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2112.74405876; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-36-ts-rxt-yb/3m-cyjohnphos-36-ts-rxt-yb-orcasp 3m-cyjohnphos-36-ts-rxt-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2186.66645109; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-33-ts-rxt-ya/3m-cyjohnphos-33-ts-rxt-ya-orcasp 3m-cyjohnphos-33-ts-rxt-ya-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2110.39893360; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-25-ts-t5-t6/3m-cyjohnphos-25-ts-t5-t6-orcasp 3m-cyjohnphos-25-ts-t5-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2186.64965922; Eh
Results 4251-4260 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