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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-15-t2/3j-iprjohnphos-15-t2-orcasp 3j-iprjohnphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.72410385; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-opt 3v-tbudavephos-02-ts-rxt-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2091.85734863; Eh
26-Jan-2025
/3a-pph3/3a-pph3-24-t5/3a-pph3-24-t5-opt 3a-pph3-24-t5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1951.22680302; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-orcasp 3m_cyjohnphos_6cn07_ts_c2_c3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2278.72502921; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-63-t3ob/3x-tbubrettphos-63-t3ob-orcasp 3x-tbubrettphos-63-t3ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2537.08147697; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-00-lpdoh2/9a-cbujohnphos-00-lpdoh2-orcasp 9a-cbujohnphos-00-lpdoh2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2786.66578599; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-16-t2-h2o/3w-tbuxphos-16-t2-h2o-orcasp 3w-tbuxphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2384.89055770; Eh
26-Jan-2025
/3i-pad3/3i-pad3-06-c2-h2o/3i-pad3-06-c2-h2o-orcasp 3i-pad3-06-c2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2422.97954680; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-08-c3-boh3/3w-tbuxphos-08-c3-boh3-orcasp 3w-tbuxphos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2384.91245053; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-56-oh-ref/3e-pcy3-56-oh-ref-orcasp 3e-pcy3-56-oh-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1399.04934341; Eh
Results 3851-3860 of 5927 (Search time: 0.004 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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