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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3o-davephos/3o-davephos-11-c4/3o-davephos-11-c4-opt 3o-davephos-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2070.71453189; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6cn18-t3-boh3/3e-pcy3-6cn18-t3-boh3-orcasp 3e_pcy3_6cn18_t3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2051.91944564; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-05-c2/3y-me4tbuxphos-05-c2-opt 3y-me4tbuxphos-05-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.22277743; Eh
26-Jan-2025
/3f-pcy2tbu/3f-pcy2tbu-11-c4/3f-pcy2tbu-11-c4-opt 3f-pcy2tbu-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1632.69924116; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-73-ts-t4ob-t5ob/3y-me4tbuxphos-73-ts-t4ob-t5ob-orcasp 3y-me4tbuxphos-73-ts-t4ob-t5ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.30777542; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-70-t4ob-2h2o/3x-tbubrettphos-70-t4ob-2h2o-orcasp 3x-tbubrettphos-70-t4ob-2h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2689.59577821; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-40-ts-t2-p1/9c-etjohnphos-40-ts-t2-p1-orcasp 9c-etjohnphos-40-ts-t2-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2759.56254305; Eh
26-Jan-2025
/3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-orcasp 3g-ptbu2cy-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1553.58127380; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-orcasp 3m_cyjohnphos_6cne16_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2436.30357661; Eh
26-Jan-2025
/9e-pcbu3/9e-pcbu3-42-p1/9e-pcbu3-42-p1-orcasp 9e-pcbu3-42-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2205.91761095; Eh
Results 5641-5650 of 5927 (Search time: 0.008 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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