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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3s-brettphos/3s-brettphos-02-ts-rxt-c1/3s-brettphos-02-ts-rxt-c1-orcasp 3s-brettphos-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2691.42294972; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-20-ts-t3-t4/3w-tbuxphos-20-ts-t3-t4-orcasp 3w-tbuxphos-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2132.93354528; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-08-c3-boh3/9d-mejohnphos-08-c3-boh3-orcasp 9d-mejohnphos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.31621106; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-orcasp 3m_cyjohnphos_6cn21_t4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2026.77258347; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-01-rxt/3x-tbubrettphos-01-rxt-orcasp 3x-tbubrettphos-01-rxt-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2537.06627708; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-15-t2/3l-phdavephos-15-t2-orcasp 3l-phdavephos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2236.85450465; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-04-ts-c1-c2/3aa-adbrettphos-04-ts-c1-c2-opt 3aa-adbrettphos-04-ts-c1-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.54810369; Eh
5-May-2025
/3h-ptbu3/3h-ptbu3-6cn18-t3-boh3/3h-ptbu3-6cn18-t3-boh3-opt 3h_ptbu3_6cn18_t3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1822.26448917; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-18-t3-boh3/9c-etjohnphos-18-t3-boh3-opt 9c-etjohnphos-18-t3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1877.58232589; Eh
26-Jan-2025
/3f-pcy2tbu/3f-pcy2tbu-18-t3-boh3/3f-pcy2tbu-18-t3-boh3-opt 3f-pcy2tbu-18-t3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1884.76013413; Eh
Results 3621-3630 of 5927 (Search time: 0.007 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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