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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-orcasp 3m_cyjohnphos_6ome08_c3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2300.95486828; Eh
26-Jan-2025
/3c-pipr3/3c-pipr3-02-ts-rxt-c1/3c-pipr3-02-ts-rxt-c1-orcasp 3c-pipr3-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1534.55317761; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-00-lpdoh2/3s-brettphos-00-lpdoh2-orcasp 3s-brettphos-00-lpdoh2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-4262.29146248; Eh
26-Jan-2025
/3b-potol3/3b-potol3-01-rxt/3b-potol3-01-rxt-orcasp 3b-potol3-01-rxt-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1990.50571885; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-04-ts-c1-c2/3k-phjohnphos-04-ts-c1-c2-opt 3k-phjohnphos-04-ts-c1-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2105.53296828; Eh
26-Jan-2025
/3d-pcpt3/3d-pcpt3-08-c3-boh3/3d-pcpt3-08-c3-boh3-opt 3d-pcpt3-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1844.35543919; Eh
5-May-2025
/base-reactants/base-reactants-6omenaphboh2/base-reactants-6omenaphboh2-opt base_reactants_6omenaphboh2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-675.159173537; Eh
26-Jan-2025
/3h-ptbu3/3h-ptbu3-20-ts-t3-t4/3h-ptbu3-20-ts-t3-t4-orcasp 3h-ptbu3-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1476.37987402; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-18-t3-boh3/3x-tbubrettphos-18-t3-boh3-orcasp 3x-tbubrettphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2613.32675275; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-65-t4ob/3x-tbubrettphos-65-t4ob-orcasp 3x-tbubrettphos-65-t4ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2537.08368650; Eh
Results 5171-5180 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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