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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-16-t2-h2o/3aa-adbrettphos-16-t2-h2o-opt 3aa-adbrettphos-16-t2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.87844284; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-18-t3-boh3/3aa-adbrettphos-18-t3-boh3-opt 3aa-adbrettphos-18-t3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.88164651; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-opt 3aa-adbrettphos-15-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.58908127; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-14-ts-t1-t2/3aa-adbrettphos-14-ts-t1-t2-orcasp 3aa-adbrettphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3000.10981252; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-17-ts-t2-t3/3aa-adbrettphos-17-ts-t2-t3-orcasp 3aa-adbrettphos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.37810426; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-16-t2-h2o/3aa-adbrettphos-16-t2-h2o-orcasp 3aa-adbrettphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.39721746; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-18-t3-boh3/3aa-adbrettphos-18-t3-boh3-orcasp 3aa-adbrettphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.39630611; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-orcasp 3aa-adbrettphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3000.14027358; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-opt 3aa-adbrettphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.56165472; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-14-ts-t1-t2/3aa-adbrettphos-14-ts-t1-t2-opt 3aa-adbrettphos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.56637939; Eh
Results 5111-5120 of 5215 (Search time: 0.003 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