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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-orcasp 3h_ptbu3_6cn02_ts_rxt_c1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1744.05269074; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-00-lpdoh2/3v-tbudavephos-00-lpdoh2-orcasp 3v-tbudavephos-00-lpdoh2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3058.53059081; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6cne03-ec1/3e-pcy3-6cne03-ec1-orcasp 3e_pcy3_6cne03_ec1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2209.50150514; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-05-c2/3v-tbudavephos-05-c2-orcasp 3v-tbudavephos-05-c2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2089.61009103; Eh
26-Jan-2025
/3f-pcy2tbu/3f-pcy2tbu-22-c5/3f-pcy2tbu-22-c5-orcasp 3f-pcy2tbu-22-c5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1882.75559211; Eh
26-Jan-2025
/3r-xphos/3r-xphos-37-yb/3r-xphos-37-yb-orcasp 3r-xphos-37-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2539.27432639; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee07-ts-ec2-ec3/3t-tbujohnphos-6omee07-ts-ec2-ec3-opt 3t_tbujohnphos_6omee07_ts_ec2_ec3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2383.01334045; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn08-c3-boh3/3m-cyjohnphos-6cn08-c3-boh3-opt 3m_cyjohnphos_6cn08_c3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2281.17861829; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-12-ts-rxt-t1/9a-cbujohnphos-12-ts-rxt-t1-opt 9a-cbujohnphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1955.71931766; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn13-t1/3t-tbujohnphos-6cn13-t1-opt 3t_tbujohnphos_6cn13_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.25282870; Eh
Results 4701-4710 of 5927 (Search time: 0.003 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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