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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-20-ts-t3-t4/3k-phjohnphos-20-ts-t3-t4-opt 3k-phjohnphos-20-ts-t3-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1929.78288652; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-18-t3-boh3/3k-phjohnphos-18-t3-boh3-opt 3k-phjohnphos-18-t3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2181.86839751; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-19-t3/3k-phjohnphos-19-t3-opt 3k-phjohnphos-19-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1929.81006121; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-17-ts-t2-t3/3k-phjohnphos-17-ts-t2-t3-orcasp 3k-phjohnphos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2179.56276174; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-20-ts-t3-t4/3k-phjohnphos-20-ts-t3-t4-orcasp 3k-phjohnphos-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1927.61500024; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-16-t2-h2o/3k-phjohnphos-16-t2-h2o-orcasp 3k-phjohnphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2179.58437859; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-18-t3-boh3/3k-phjohnphos-18-t3-boh3-orcasp 3k-phjohnphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2179.58390981; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-19-t3/3k-phjohnphos-19-t3-orcasp 3k-phjohnphos-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1927.65536621; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-12-ts-rxt-t1/3k-phjohnphos-12-ts-rxt-t1-opt 3k-phjohnphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2105.53185749; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-14-ts-t1-t2/3k-phjohnphos-14-ts-t1-t2-opt 3k-phjohnphos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2105.53013726; Eh
Results 4381-4390 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