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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-15-t2/9b-cptjohnphos-15-t2-opt 9b-cptjohnphos-15-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2034.27588172; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-14-ts-t1-t2/9b-cptjohnphos-14-ts-t1-t2-orcasp 9b-cptjohnphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2032.03197857; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-12-ts-rxt-t1/9b-cptjohnphos-12-ts-rxt-t1-orcasp 9b-cptjohnphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2032.03847269; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-13-t1/9b-cptjohnphos-13-t1-orcasp 9b-cptjohnphos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2032.04668493; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-15-t2/9b-cptjohnphos-15-t2-orcasp 9b-cptjohnphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2032.06905747; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-11-c4/9b-cptjohnphos-11-c4-orcasp 9b-cptjohnphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1856.37696474; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-07-ts-c2-c3/9b-cptjohnphos-07-ts-c2-c3-opt 9b-cptjohnphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2110.60438833; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-10-ts-c3-c4/9b-cptjohnphos-10-ts-c3-c4-opt 9b-cptjohnphos-10-ts-c3-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1858.50410378; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-08-c3-boh3/9b-cptjohnphos-08-c3-boh3-opt 9b-cptjohnphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2110.61531557; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-09-c3/9b-cptjohnphos-09-c3-opt 9b-cptjohnphos-09-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1858.54962354; Eh
Results 3141-3150 of 5215 (Search time: 0.002 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