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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-03-c1/3w-tbuxphos-03-c1-orcasp 3w-tbuxphos-03-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2308.59947963; Eh
26-Jan-2025
/9h-pme3/9h-pme3-03-c1/9h-pme3-03-c1-orcasp 9h-pme3-03-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1299.52173125; Eh
26-Jan-2025
/3i-pad3/3i-pad3-15-t2/3i-pad3-15-t2-orcasp 3i-pad3-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2346.69160201; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-60-ts-t2-t3ob/3x-tbubrettphos-60-ts-t2-t3ob-opt 3x-tbubrettphos-60-ts-t2-t3ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2692.50936903; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-12-ts-rxt-t1/9c-etjohnphos-12-ts-rxt-t1-opt 9c-etjohnphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1801.24062833; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp 3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2228.62245079; Eh
26-Jan-2025
/3h-ptbu3/3h-ptbu3-11-c4/3h-ptbu3-11-c4-opt 3h-ptbu3-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1478.11193349; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-19-t3/3w-tbuxphos-19-t3-opt 3w-tbuxphos-19-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2135.54555207; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee08-ec3-bpinoh/3m-cyjohnphos-6omee08-ec3-bpinoh-orcasp 3m_cyjohnphos_6omee08_ec3_bpinoh
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2534.82363006; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee17-et2-h2o/3m-cyjohnphos-6omee17-et2-h2o-orcasp 3m_cyjohnphos_6omee17_et2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2534.78108500; Eh
Results 5441-5450 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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